ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate

C16H29NO7 — CID 102389624

IUPACethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(N(COCCOC)C(=O)OC(C)(C)C)CCOC1
InChIInChI=1S/C16H29NO7/c1-6-23-13(18)16(7-8-21-11-16)17(12-22-10-9-20-5)14(19)24-15(2,3)4/h6-12H2,1-5H3/t16-/m0/s1
InChIKeyXARRFTIDPZGAIR-INIZCTEOSA-N
MW347.41 g/mol
LogP1.57
Rot. Bonds8

About ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate

ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate (PubChem CID 102389624) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate
PubChem CID102389624
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Nameethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(N(COCCOC)C(=O)OC(C)(C)C)CCOC1
InChIInChI=1S/C16H29NO7/c1-6-23-13(18)16(7-8-21-11-16)17(12-22-10-9-20-5)14(19)24-15(2,3)4/h6-12H2,1-5H3/t16-/m0/s1
InChIKeyXARRFTIDPZGAIR-INIZCTEOSA-N
XLogP1.57
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
CID 122397846
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
tert-butyl N-[3-(aminomethyl)oxolan-3-yl]-N-methylcarbamate
CID 178113575
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
tert-butyl N-[1-(2-aminoethyl)cyclopropyl]-N-ethylcarbamate
CID 84692072
tert-butyl N-(ethoxycarbonylamino)-N-(methoxycarbonylamino)carbamate
CID 151133145
ethyl 3-aminooxane-3-carboxylate;hydrochloride
CID 138991136
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
tert-butyl N-[1-(2-ethoxyacetyl)cyclopropyl]-N-methylcarbamate
CID 165471468
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
CID 89477897
1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
CID 103439539

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate (CID 102389624) is ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate is CCOC(=O)[C@]1(N(COCCOC)C(=O)OC(C)(C)C)CCOC1.
What is the InChIKey of ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate?
The InChIKey is XARRFTIDPZGAIR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H29NO7/c1-6-23-13(18)16(7-8-21-11-16)17(12-22-10-9-20-5)14(19)24-15(2,3)4/h6-12H2,1-5H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate?
ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate is sourced from PubChem (CID 102389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).