methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride

C14H20ClN3O3 — CID 154900818

IUPACmethyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(NC(=O)NC[C@@H]2CCCN2)c1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-20-13(18)10-4-2-5-11(8-10)17-14(19)16-9-12-6-3-7-15-12;/h2,4-5,8,12,15H,3,6-7,9H2,1H3,(H2,16,17,19);1H/t12-;/m0./s1
InChIKeyITFJUTGMIHWUAA-YDALLXLXSA-N
MW313.79 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride

methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride (PubChem CID 154900818) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
PubChem CID154900818
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Namemethyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(NC(=O)NC[C@@H]2CCCN2)c1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-20-13(18)10-4-2-5-11(8-10)17-14(19)16-9-12-6-3-7-15-12;/h2,4-5,8,12,15H,3,6-7,9H2,1H3,(H2,16,17,19);1H/t12-;/m0./s1
InChIKeyITFJUTGMIHWUAA-YDALLXLXSA-N
XLogP1.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
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3-[(2-methylcyclopropanecarbonyl)amino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513177
1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235796
methyl N-[3-(pyrrolidin-2-ylmethylamino)phenyl]carbamate
CID 106637935
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673725
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-(2-methoxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 62539868
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
N-ethyl-3-[(2-pyrrolidin-2-ylacetyl)amino]benzamide
CID 61364037
ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966132
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride (CID 154900818) is methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride is COC(=O)c1cccc(NC(=O)NC[C@@H]2CCCN2)c1.Cl.
What is the InChIKey of methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride?
The InChIKey is ITFJUTGMIHWUAA-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-20-13(18)10-4-2-5-11(8-10)17-14(19)16-9-12-6-3-7-15-12;/h2,4-5,8,12,15H,3,6-7,9H2,1H3,(H2,16,17,19);1H/t12-;/m0./s1.
What are the key properties of methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride?
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride is sourced from PubChem (CID 154900818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).