methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate

C18H27N3O4 — CID 95167988

IUPACmethyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCC[C@](C)(O)CNC(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
InChIInChI=1S/C18H27N3O4/c1-4-18(2,24)12-19-17(23)20-14-11-13(16(22)25-3)7-8-15(14)21-9-5-6-10-21/h7-8,11,24H,4-6,9-10,12H2,1-3H3,(H2,19,20,23)/t18-/m0/s1
InChIKeyZFRKPMXXNDTQIX-SFHVURJKSA-N
MW349.43 g/mol
LogP2.36
Rot. Bonds6

About methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 95167988) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
PubChem CID95167988
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCC[C@](C)(O)CNC(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
InChIInChI=1S/C18H27N3O4/c1-4-18(2,24)12-19-17(23)20-14-11-13(16(22)25-3)7-8-15(14)21-9-5-6-10-21/h7-8,11,24H,4-6,9-10,12H2,1-3H3,(H2,19,20,23)/t18-/m0/s1
InChIKeyZFRKPMXXNDTQIX-SFHVURJKSA-N
XLogP2.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51118623
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 51115320
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
ethyl 2-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyrrolidin-1-ylphenyl]carbamoylamino]acetate
CID 20964866
methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7346289
methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate
CID 177253137
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate (CID 95167988) is methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate is CC[C@](C)(O)CNC(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1.
What is the InChIKey of methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is ZFRKPMXXNDTQIX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-18(2,24)12-19-17(23)20-14-11-13(16(22)25-3)7-8-15(14)21-9-5-6-10-21/h7-8,11,24H,4-6,9-10,12H2,1-3H3,(H2,19,20,23)/t18-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 349.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 95167988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).