benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate

C22H29N3O6 — CID 90834973

IUPACbenzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(=O)N[C@H]1CC2(CC[C@@H]1N1CC[C@H](NC(=O)OCc3ccccc3)C1=O)OCCO2
InChIInChI=1S/C22H29N3O6/c1-15(26)23-18-13-22(30-11-12-31-22)9-7-19(18)25-10-8-17(20(25)27)24-21(28)29-14-16-5-3-2-4-6-16/h2-6,17-19H,7-14H2,1H3,(H,23,26)(H,24,28)/t17-,18-,19-/m0/s1
InChIKeyGNBQWINSRMNWPF-FHWLQOOXSA-N
MW431.49 g/mol
LogP1.31
Rot. Bonds5

About benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 90834973) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID90834973
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Namebenzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(=O)N[C@H]1CC2(CC[C@@H]1N1CC[C@H](NC(=O)OCc3ccccc3)C1=O)OCCO2
InChIInChI=1S/C22H29N3O6/c1-15(26)23-18-13-22(30-11-12-31-22)9-7-19(18)25-10-8-17(20(25)27)24-21(28)29-14-16-5-3-2-4-6-16/h2-6,17-19H,7-14H2,1H3,(H,23,26)(H,24,28)/t17-,18-,19-/m0/s1
InChIKeyGNBQWINSRMNWPF-FHWLQOOXSA-N
XLogP1.31
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 57424363
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide
CID 159780572
(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291
trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 59205139

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 90834973) is benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate is CC(=O)N[C@H]1CC2(CC[C@@H]1N1CC[C@H](NC(=O)OCc3ccccc3)C1=O)OCCO2.
What is the InChIKey of benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is GNBQWINSRMNWPF-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-15(26)23-18-13-22(30-11-12-31-22)9-7-19(18)25-10-8-17(20(25)27)24-21(28)29-14-16-5-3-2-4-6-16/h2-6,17-19H,7-14H2,1H3,(H,23,26)(H,24,28)/t17-,18-,19-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 431.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90834973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).