[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C17H29N3O6 — CID 21088214

IUPAC[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N2CCC(NC(=O)O)C2=O)C(CO)C1
InChIInChI=1S/C17H29N3O6/c1-17(2,3)26-16(25)18-11-4-5-13(10(8-11)9-21)20-7-6-12(14(20)22)19-15(23)24/h10-13,19,21H,4-9H2,1-3H3,(H,18,25)(H,23,24)
InChIKeyRWAUCUGAPQYOMX-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.91
Rot. Bonds4

About [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 21088214) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID21088214
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N2CCC(NC(=O)O)C2=O)C(CO)C1
InChIInChI=1S/C17H29N3O6/c1-17(2,3)26-16(25)18-11-4-5-13(10(8-11)9-21)20-7-6-12(14(20)22)19-15(23)24/h10-13,19,21H,4-9H2,1-3H3,(H,18,25)(H,23,24)
InChIKeyRWAUCUGAPQYOMX-UHFFFAOYSA-N
XLogP0.91
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68772620
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883
methyl (1S,3S,6S,8aS)-1-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10783470
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
tert-butyl N-[(1R,6R,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 99864417
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234

Frequently Asked Questions

What is the IUPAC name of [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 21088214) is [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CC(C)(C)OC(=O)NC1CCC(N2CCC(NC(=O)O)C2=O)C(CO)C1.
What is the InChIKey of [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is RWAUCUGAPQYOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-17(2,3)26-16(25)18-11-4-5-13(10(8-11)9-21)20-7-6-12(14(20)22)19-15(23)24/h10-13,19,21H,4-9H2,1-3H3,(H,18,25)(H,23,24).
What are the key properties of [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 371.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 21088214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).