1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C18H30N2O5 — CID 168690445

IUPAC1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(CN2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C18H30N2O5/c1-18(2,3)25-17(24)19-9-12-4-6-13(7-5-12)10-20-11-14(16(22)23)8-15(20)21/h12-14H,4-11H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyXGZRGPTWZMRBFO-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.25
Rot. Bonds5

About 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690445) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690445
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(CN2CC(C(=O)O)CC2=O)CC1
InChIInChI=1S/C18H30N2O5/c1-18(2,3)25-17(24)19-9-12-4-6-13(7-5-12)10-20-11-14(16(22)23)8-15(20)21/h12-14H,4-11H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyXGZRGPTWZMRBFO-UHFFFAOYSA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690443
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 141269835
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 159364298
methyl 2-[[(3R)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoate
CID 94094068
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 162100477
(2S)-2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 61143393
1-(cyclopropylmethyl)-N-(2,3-dihydroxy-2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66170080
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
1-(cyclopropylmethyl)-6-oxopiperidine-3-carboxylic acid
CID 62303211

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690445) is 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NCC1CCC(CN2CC(C(=O)O)CC2=O)CC1.
What is the InChIKey of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XGZRGPTWZMRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-18(2,3)25-17(24)19-9-12-4-6-13(7-5-12)10-20-11-14(16(22)23)8-15(20)21/h12-14H,4-11H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).