N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide

C18H24ClN3O3 — CID 97342486

IUPACN-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESC[C@H](O)[C@H](NC(=O)C1CC1)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C18H24ClN3O3/c1-11(23)16(21-17(24)12-4-5-12)18(25)20-13-6-7-15(14(19)10-13)22-8-2-3-9-22/h6-7,10-12,16,23H,2-5,8-9H2,1H3,(H,20,25)(H,21,24)/t11-,16-/m0/s1
InChIKeyQKVATGBDQSMIJS-ZBEGNZNMSA-N
MW365.86 g/mol
LogP2.15
Rot. Bonds6

About N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide

N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 97342486) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID97342486
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC NameN-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESC[C@H](O)[C@H](NC(=O)C1CC1)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C18H24ClN3O3/c1-11(23)16(21-17(24)12-4-5-12)18(25)20-13-6-7-15(14(19)10-13)22-8-2-3-9-22/h6-7,10-12,16,23H,2-5,8-9H2,1H3,(H,20,25)(H,21,24)/t11-,16-/m0/s1
InChIKeyQKVATGBDQSMIJS-ZBEGNZNMSA-N
XLogP2.15
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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N-[1-(3-chloro-4-piperidin-1-ylanilino)-1-oxopropan-2-yl]furan-2-carboxamide
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N-[1-(2-fluoro-4-methylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
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CID 92508633
1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
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N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
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N-[1-[(3-chloro-4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014441
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
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N-(3-chloro-4-thiomorpholin-4-ylphenyl)-N'-propan-2-yloxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 97342486) is N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide is C[C@H](O)[C@H](NC(=O)C1CC1)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is QKVATGBDQSMIJS-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-11(23)16(21-17(24)12-4-5-12)18(25)20-13-6-7-15(14(19)10-13)22-8-2-3-9-22/h6-7,10-12,16,23H,2-5,8-9H2,1H3,(H,20,25)(H,21,24)/t11-,16-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 365.86 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 97342486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).