(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C19H23ClN2O4 — CID 176886147

IUPAC(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC#Cc1ccc(CNC(=O)[C@@]2(C(C)(C)C)C[C@@H](O)CN2C(=O)O)c(Cl)c1
InChIInChI=1S/C19H23ClN2O4/c1-5-12-6-7-13(15(20)8-12)10-21-16(24)19(18(2,3)4)9-14(23)11-22(19)17(25)26/h1,6-8,14,23H,9-11H2,2-4H3,(H,21,24)(H,25,26)/t14-,19-/m1/s1
InChIKeyHLTOISCEBRJXDF-AUUYWEPGSA-N
MW378.86 g/mol
LogP2.47
Rot. Bonds3

About (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 176886147) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID176886147
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC#Cc1ccc(CNC(=O)[C@@]2(C(C)(C)C)C[C@@H](O)CN2C(=O)O)c(Cl)c1
InChIInChI=1S/C19H23ClN2O4/c1-5-12-6-7-13(15(20)8-12)10-21-16(24)19(18(2,3)4)9-14(23)11-22(19)17(25)26/h1,6-8,14,23H,9-11H2,2-4H3,(H,21,24)(H,25,26)/t14-,19-/m1/s1
InChIKeyHLTOISCEBRJXDF-AUUYWEPGSA-N
XLogP2.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 176886147) is (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is C#Cc1ccc(CNC(=O)[C@@]2(C(C)(C)C)C[C@@H](O)CN2C(=O)O)c(Cl)c1.
What is the InChIKey of (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is HLTOISCEBRJXDF-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-5-12-6-7-13(15(20)8-12)10-21-16(24)19(18(2,3)4)9-14(23)11-22(19)17(25)26/h1,6-8,14,23H,9-11H2,2-4H3,(H,21,24)(H,25,26)/t14-,19-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 378.86 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,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 176886147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).