ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C13H22N4O5 — CID 23658907

IUPACethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O5/c1-5-21-11(19)7-6-8(16-17-14)10(18)9(7)15-12(20)22-13(2,3)4/h7-10,18H,5-6H2,1-4H3,(H,15,20)/t7-,8+,9+,10-/m0/s1
InChIKeyOQBGDQJMLWENBU-JLIMGVALSA-N
MW314.34 g/mol
LogP1.50
Rot. Bonds4

About ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 23658907) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID23658907
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nameethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O5/c1-5-21-11(19)7-6-8(16-17-14)10(18)9(7)15-12(20)22-13(2,3)4/h7-10,18H,5-6H2,1-4H3,(H,15,20)/t7-,8+,9+,10-/m0/s1
InChIKeyOQBGDQJMLWENBU-JLIMGVALSA-N
XLogP1.50
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
ethyl (1R,2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837198
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409
ethyl (1S,2S,3S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837030
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 135018673
ethyl (3S,4S,5S)-3-azido-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 102472694
ethyl (3S)-4,5-diazido-3-hydroxy-2-nitrocyclohexane-1-carboxylate
CID 138984313
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 23658907) is ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is OQBGDQJMLWENBU-JLIMGVALSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-5-21-11(19)7-6-8(16-17-14)10(18)9(7)15-12(20)22-13(2,3)4/h7-10,18H,5-6H2,1-4H3,(H,15,20)/t7-,8+,9+,10-/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 23658907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).