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

C14H18Cl2N2O2 — CID 165397487

IUPAC(2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@@H](C(N)=O)[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-8(14(17)20)7-5-10(18-6-7)12-11(19)4-3-9(15)13(12)16/h3-4,7-8,10,18-19H,2,5-6H2,1H3,(H2,17,20)/t7-,8-,10-/m1/s1
InChIKeyQDTMMSZHUQYINK-NQMVMOMDSA-N
MW317.22 g/mol
LogP2.86
Rot. Bonds4

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

(2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide (PubChem CID 165397487) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide
PubChem CID165397487
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name(2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@@H](C(N)=O)[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-2-8(14(17)20)7-5-10(18-6-7)12-11(19)4-3-9(15)13(12)16/h3-4,7-8,10,18-19H,2,5-6H2,1H3,(H2,17,20)/t7-,8-,10-/m1/s1
InChIKeyQDTMMSZHUQYINK-NQMVMOMDSA-N
XLogP2.86
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.86
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 (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide?
The IUPAC name of (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide (CID 165397487) is (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide is CC[C@@H](C(N)=O)[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide?
The InChIKey is QDTMMSZHUQYINK-NQMVMOMDSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-2-8(14(17)20)7-5-10(18-6-7)12-11(19)4-3-9(15)13(12)16/h3-4,7-8,10,18-19H,2,5-6H2,1H3,(H2,17,20)/t7-,8-,10-/m1/s1.
What are the key properties of (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide?
(2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide has a molecular weight of 317.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 165397487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).