ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C34H62N6O8 — CID 161088010

IUPACethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N=[N+]=[N-])CN2C)CC1
InChIInChI=1S/C17H30N4O4.C17H32N2O4/c1-4-23-16-14(19-20-18)10-21(3)15(16)11-25-13-8-6-12(7-9-13)17(22)24-5-2;1-4-21-16-14(18)10-19(3)15(16)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h12-16H,4-11H2,1-3H3;12-16H,4-11,18H2,1-3H3/t2*12?,13?,14-,15-,16+/m11/s1
InChIKeyUGUBXEXKKDRPSA-GSQJHPTPSA-N
MW682.90 g/mol
LogP3.69
Rot. Bonds15

About ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 161088010) has the molecular formula C34H62N6O8 and a molecular weight of 682.90 g/mol. Its IUPAC name is ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID161088010
Molecular FormulaC34H62N6O8
Molecular Weight682.90 g/mol
Exact Mass682.46
IUPAC Nameethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N=[N+]=[N-])CN2C)CC1
InChIInChI=1S/C17H30N4O4.C17H32N2O4/c1-4-23-16-14(19-20-18)10-21(3)15(16)11-25-13-8-6-12(7-9-13)17(22)24-5-2;1-4-21-16-14(18)10-19(3)15(16)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h12-16H,4-11H2,1-3H3;12-16H,4-11,18H2,1-3H3/t2*12?,13?,14-,15-,16+/m11/s1
InChIKeyUGUBXEXKKDRPSA-GSQJHPTPSA-N
XLogP3.69
TPSA170.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3S,4R)-3-ethoxy-1-methyl-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 158547933
ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 157238598
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
ethyl 1-(3-azidopropyl)piperidine-4-carboxylate
CID 61396666
ethyl 1-(3-azidopropyl)piperidine-3-carboxylate
CID 61396117
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 161088010) is ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N=[N+]=[N-])CN2C)CC1.
What is the InChIKey of ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is UGUBXEXKKDRPSA-GSQJHPTPSA-N. The full InChI is InChI=1S/C17H30N4O4.C17H32N2O4/c1-4-23-16-14(19-20-18)10-21(3)15(16)11-25-13-8-6-12(7-9-13)17(22)24-5-2;1-4-21-16-14(18)10-19(3)15(16)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h12-16H,4-11H2,1-3H3;12-16H,4-11,18H2,1-3H3/t2*12?,13?,14-,15-,16+/m11/s1.
What are the key properties of ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 682.90 g/mol, XLogP of 3.69, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 161088010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).