[(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C15H25N3O5 — CID 68692862

IUPAC[(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCO[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@H](CNC(C)=O)C1
InChIInChI=1S/C15H25N3O5/c1-9(19)16-8-10-7-11(23-2)3-4-13(10)18-6-5-12(14(18)20)17-15(21)22/h10-13,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11+,12-,13-/m0/s1
InChIKeyDJKULXQFLGCQCJ-RNJOBUHISA-N
MW327.38 g/mol
LogP0.17
Rot. Bonds5

About [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68692862) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68692862
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name[(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCO[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@H](CNC(C)=O)C1
InChIInChI=1S/C15H25N3O5/c1-9(19)16-8-10-7-11(23-2)3-4-13(10)18-6-5-12(14(18)20)17-15(21)22/h10-13,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11+,12-,13-/m0/s1
InChIKeyDJKULXQFLGCQCJ-RNJOBUHISA-N
XLogP0.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68692862) is [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CO[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@H](CNC(C)=O)C1.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is DJKULXQFLGCQCJ-RNJOBUHISA-N. The full InChI is InChI=1S/C15H25N3O5/c1-9(19)16-8-10-7-11(23-2)3-4-13(10)18-6-5-12(14(18)20)17-15(21)22/h10-13,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11+,12-,13-/m0/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 327.38 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-2-(acetamidomethyl)-4-methoxycyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68692862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).