trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C19H24N2O4 — CID 138028390

IUPACtrans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1C[C@@]1(C(=O)O)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-13-12-19(13,18(24)25)17(23)20-15-7-4-14(5-8-15)6-9-16(22)21-10-2-3-11-21/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,23)(H,24,25)/t13-,19+/m1/s1
InChIKeyCKHJYPIQXHUBSD-YJYMSZOUSA-N
MW344.41 g/mol
LogP2.29
Rot. Bonds6

About trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 138028390) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID138028390
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametrans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1C[C@@]1(C(=O)O)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-13-12-19(13,18(24)25)17(23)20-15-7-4-14(5-8-15)6-9-16(22)21-10-2-3-11-21/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,23)(H,24,25)/t13-,19+/m1/s1
InChIKeyCKHJYPIQXHUBSD-YJYMSZOUSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122099603
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609116
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
1-(3-hydroxypropyl)-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577432
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]piperidine-2-carboxamide
CID 119303603
2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2-phenylacetamide;hydrochloride
CID 119303626
(2S)-2-amino-4-methyl-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide;hydrochloride
CID 119749397
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119303616
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60576943
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119749383

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 138028390) is trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@@H]1C[C@@]1(C(=O)O)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CKHJYPIQXHUBSD-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13-12-19(13,18(24)25)17(23)20-15-7-4-14(5-8-15)6-9-16(22)21-10-2-3-11-21/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,23)(H,24,25)/t13-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138028390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).