N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide

C16H19ClN2O3 — CID 166405811

IUPACN-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3/c1-2-14(21)18-9-7-15(22)19-10-8-13(20)16(19)11-3-5-12(17)6-4-11/h2-6,13,16,20H,1,7-10H2,(H,18,21)/t13-,16-/m1/s1
InChIKeyAAPJEKPWVXNXSI-CZUORRHYSA-N
MW322.79 g/mol
LogP1.67
Rot. Bonds5

About N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide

N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide (PubChem CID 166405811) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide
PubChem CID166405811
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC NameN-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3/c1-2-14(21)18-9-7-15(22)19-10-8-13(20)16(19)11-3-5-12(17)6-4-11/h2-6,13,16,20H,1,7-10H2,(H,18,21)/t13-,16-/m1/s1
InChIKeyAAPJEKPWVXNXSI-CZUORRHYSA-N
XLogP1.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide (CID 166405811) is N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide?
The InChIKey is AAPJEKPWVXNXSI-CZUORRHYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-2-14(21)18-9-7-15(22)19-10-8-13(20)16(19)11-3-5-12(17)6-4-11/h2-6,13,16,20H,1,7-10H2,(H,18,21)/t13-,16-/m1/s1.
What are the key properties of N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide?
N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide has a molecular weight of 322.79 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 166405811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).