[(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C21H30N4O5 — CID 68566315

IUPAC[(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(CN[C@@H]2CC[C@H](N3CC[C@H](NC(=O)O)C3=O)[C@@H](NC(C)=O)C2)cc1
InChIInChI=1S/C21H30N4O5/c1-13(26)23-18-11-15(22-12-14-3-6-16(30-2)7-4-14)5-8-19(18)25-10-9-17(20(25)27)24-21(28)29/h3-4,6-7,15,17-19,22,24H,5,8-12H2,1-2H3,(H,23,26)(H,28,29)/t15-,17+,18+,19+/m1/s1
InChIKeyPHZAKQHGQVDEQE-BVBHFADKSA-N
MW418.49 g/mol
LogP1.08
Rot. Bonds7

About [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68566315) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68566315
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name[(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(CN[C@@H]2CC[C@H](N3CC[C@H](NC(=O)O)C3=O)[C@@H](NC(C)=O)C2)cc1
InChIInChI=1S/C21H30N4O5/c1-13(26)23-18-11-15(22-12-14-3-6-16(30-2)7-4-14)5-8-19(18)25-10-9-17(20(25)27)24-21(28)29/h3-4,6-7,15,17-19,22,24H,5,8-12H2,1-2H3,(H,23,26)(H,28,29)/t15-,17+,18+,19+/m1/s1
InChIKeyPHZAKQHGQVDEQE-BVBHFADKSA-N
XLogP1.08
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
4-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 782105
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
cis-(1R,2S)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 93317511
N-[(4-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62702803
cis-(1S,2R)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 39345640

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68566315) is [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is COc1ccc(CN[C@@H]2CC[C@H](N3CC[C@H](NC(=O)O)C3=O)[C@@H](NC(C)=O)C2)cc1.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is PHZAKQHGQVDEQE-BVBHFADKSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-13(26)23-18-11-15(22-12-14-3-6-16(30-2)7-4-14)5-8-19(18)25-10-9-17(20(25)27)24-21(28)29/h3-4,6-7,15,17-19,22,24H,5,8-12H2,1-2H3,(H,23,26)(H,28,29)/t15-,17+,18+,19+/m1/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 418.49 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-2-acetamido-4-[(4-methoxyphenyl)methylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68566315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).