propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride

C15H20Cl2N2O4 — CID 154890569

IUPACpropan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2C[C@@H](O)CN2)c1.Cl
InChIInChI=1S/C15H19ClN2O4.ClH/c1-8(2)22-15(21)9-3-4-11(16)12(5-9)18-14(20)13-6-10(19)7-17-13;/h3-5,8,10,13,17,19H,6-7H2,1-2H3,(H,18,20);1H/t10-,13+;/m1./s1
InChIKeyOUKQFWHCIDIABF-HTKOBJQYSA-N
MW363.24 g/mol
LogP1.99
Rot. Bonds4

About propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride

propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride (PubChem CID 154890569) has the molecular formula C15H20Cl2N2O4 and a molecular weight of 363.24 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
PubChem CID154890569
Molecular FormulaC15H20Cl2N2O4
Molecular Weight363.24 g/mol
Exact Mass362.08
IUPAC Namepropan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2C[C@@H](O)CN2)c1.Cl
InChIInChI=1S/C15H19ClN2O4.ClH/c1-8(2)22-15(21)9-3-4-11(16)12(5-9)18-14(20)13-6-10(19)7-17-13;/h3-5,8,10,13,17,19H,6-7H2,1-2H3,(H,18,20);1H/t10-,13+;/m1./s1
InChIKeyOUKQFWHCIDIABF-HTKOBJQYSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate
CID 95046268
methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
CID 43703157
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
N-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119671777
N-(2-chloro-4-fluorophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43150554
N-(4-acetamido-3-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119700281
N-(2-chloro-5-methylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 103832911
4-hydroxy-N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119709484
propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate
CID 118786429
N-(2,4-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120810
N-(2,5-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120806
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 81378542

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride (CID 154890569) is propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride is CC(C)OC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2C[C@@H](O)CN2)c1.Cl.
What is the InChIKey of propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is OUKQFWHCIDIABF-HTKOBJQYSA-N. The full InChI is InChI=1S/C15H19ClN2O4.ClH/c1-8(2)22-15(21)9-3-4-11(16)12(5-9)18-14(20)13-6-10(19)7-17-13;/h3-5,8,10,13,17,19H,6-7H2,1-2H3,(H,18,20);1H/t10-,13+;/m1./s1.
What are the key properties of propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride?
propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 363.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 154890569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).