[(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid

C7H12N2O3 — CID 166728578

IUPAC[(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](C)NC(=O)[C@H]1NC(=O)O
InChIInChI=1S/C7H12N2O3/c1-3-4(2)8-6(10)5(3)9-7(11)12/h3-5,9H,1-2H3,(H,8,10)(H,11,12)/t3-,4-,5-/m0/s1
InChIKeyCZWLHXMQJJQQAJ-YUPRTTJUSA-N
MW172.18 g/mol
LogP-0.22
Rot. Bonds1

About [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid

[(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 166728578) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID166728578
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name[(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](C)NC(=O)[C@H]1NC(=O)O
InChIInChI=1S/C7H12N2O3/c1-3-4(2)8-6(10)5(3)9-7(11)12/h3-5,9H,1-2H3,(H,8,10)(H,11,12)/t3-,4-,5-/m0/s1
InChIKeyCZWLHXMQJJQQAJ-YUPRTTJUSA-N
XLogP-0.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamic acid
CID 155145749
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
[(2S,3S)-2-[(5-methyltetrazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118475494
(3S,4S)-3-(tert-butylamino)-4-methylazetidin-2-one
CID 102000694
(3R,4R,5S)-4-hydroxy-3,5-dimethylpyrrolidin-2-one
CID 11194347
[(2R,3S)-2-[(3-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393772
2,6-dimethoxy-N-[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]benzamide
CID 173418970
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
(3S,4S)-3-[(1S)-1-hydroxyethyl]-4-methylazetidin-2-one
CID 55302117
[(2S,3S)-2-methyl-4-oxo-1-phosphonoazetidin-3-yl]carbamic acid
CID 18611426
[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidin-3-yl]carbamic acid
CID 118394058
(2-oxoazepan-3-yl)carbamic acid
CID 18612606

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid (CID 166728578) is [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid is C[C@H]1[C@H](C)NC(=O)[C@H]1NC(=O)O.
What is the InChIKey of [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is CZWLHXMQJJQQAJ-YUPRTTJUSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-4(2)8-6(10)5(3)9-7(11)12/h3-5,9H,1-2H3,(H,8,10)(H,11,12)/t3-,4-,5-/m0/s1.
What are the key properties of [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 172.18 g/mol, XLogP of -0.22, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4,5-dimethyl-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 166728578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).