(2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide

C13H16Cl2N2O2 — CID 165397505

IUPAC(2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](C(N)=O)[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-6(13(16)19)7-4-9(17-5-7)11-10(18)3-2-8(14)12(11)15/h2-3,6-7,9,17-18H,4-5H2,1H3,(H2,16,19)/t6-,7+,9+/m0/s1
InChIKeyYCFVMYSGRZIQAB-LKEWCRSYSA-N
MW303.19 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide

(2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide (PubChem CID 165397505) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide
PubChem CID165397505
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name(2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](C(N)=O)[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-6(13(16)19)7-4-9(17-5-7)11-10(18)3-2-8(14)12(11)15/h2-3,6-7,9,17-18H,4-5H2,1H3,(H2,16,19)/t6-,7+,9+/m0/s1
InChIKeyYCFVMYSGRZIQAB-LKEWCRSYSA-N
XLogP2.47
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide (CID 165397505) is (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide is C[C@H](C(N)=O)[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide?
The InChIKey is YCFVMYSGRZIQAB-LKEWCRSYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-6(13(16)19)7-4-9(17-5-7)11-10(18)3-2-8(14)12(11)15/h2-3,6-7,9,17-18H,4-5H2,1H3,(H2,16,19)/t6-,7+,9+/m0/s1.
What are the key properties of (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide?
(2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 303.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 165397505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).