propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate

C17H24ClN3O4 — CID 72883273

IUPACpropan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@@H]2C[C@@H](CO)N(C)C2)c1
InChIInChI=1S/C17H24ClN3O4/c1-10(2)25-16(23)11-4-5-14(18)15(6-11)20-17(24)19-12-7-13(9-22)21(3)8-12/h4-6,10,12-13,22H,7-9H2,1-3H3,(H2,19,20,24)/t12-,13+/m1/s1
InChIKeyCAXCWYOZOSNNSQ-OLZOCXBDSA-N
MW369.85 g/mol
LogP2.09
Rot. Bonds5

About propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate

propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 72883273) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID72883273
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Namepropan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@@H]2C[C@@H](CO)N(C)C2)c1
InChIInChI=1S/C17H24ClN3O4/c1-10(2)25-16(23)11-4-5-14(18)15(6-11)20-17(24)19-12-7-13(9-22)21(3)8-12/h4-6,10,12-13,22H,7-9H2,1-3H3,(H2,19,20,24)/t12-,13+/m1/s1
InChIKeyCAXCWYOZOSNNSQ-OLZOCXBDSA-N
XLogP2.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate
CID 118786429
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819
propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
CID 154890569
propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate
CID 95046268
4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467373
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2965793
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
propan-2-yl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3893743

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate (CID 72883273) is propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate is CC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@@H]2C[C@@H](CO)N(C)C2)c1.
What is the InChIKey of propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is CAXCWYOZOSNNSQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-10(2)25-16(23)11-4-5-14(18)15(6-11)20-17(24)19-12-7-13(9-22)21(3)8-12/h4-6,10,12-13,22H,7-9H2,1-3H3,(H2,19,20,24)/t12-,13+/m1/s1.
What are the key properties of propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate?
propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate has a molecular weight of 369.85 g/mol, XLogP of 2.09, 5 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-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 72883273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).