[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C16H29N3O4 — CID 68766973

IUPAC[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCO[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O
InChIInChI=1S/C16H29N3O4/c1-10(2)18(3)11-5-6-13(14(9-11)23-4)19-8-7-12(15(19)20)17-16(21)22/h10-14,17H,5-9H2,1-4H3,(H,21,22)/t11-,12+,13+,14+/m1/s1
InChIKeyXHBHSFOUVNIKJO-RFGFWPKPSA-N
MW327.43 g/mol
LogP1.13
Rot. Bonds5

About [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68766973) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68766973
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCO[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O
InChIInChI=1S/C16H29N3O4/c1-10(2)18(3)11-5-6-13(14(9-11)23-4)19-8-7-12(15(19)20)17-16(21)22/h10-14,17H,5-9H2,1-4H3,(H,21,22)/t11-,12+,13+,14+/m1/s1
InChIKeyXHBHSFOUVNIKJO-RFGFWPKPSA-N
XLogP1.13
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68766973) is [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CO[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is XHBHSFOUVNIKJO-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-10(2)18(3)11-5-6-13(14(9-11)23-4)19-8-7-12(15(19)20)17-16(21)22/h10-14,17H,5-9H2,1-4H3,(H,21,22)/t11-,12+,13+,14+/m1/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 327.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68766973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).