methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate

C18H26N2O3 — CID 137352966

IUPACmethyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCC(CC(NC=O)C(C)C)C1
InChIInChI=1S/C18H26N2O3/c1-13(2)16(19-12-21)10-14-8-9-20(11-14)17-7-5-4-6-15(17)18(22)23-3/h4-7,12-14,16H,8-11H2,1-3H3,(H,19,21)
InChIKeyZXJMJFAEWHLNOT-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.46
Rot. Bonds7

About methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate

methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate (PubChem CID 137352966) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate
PubChem CID137352966
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCC(CC(NC=O)C(C)C)C1
InChIInChI=1S/C18H26N2O3/c1-13(2)16(19-12-21)10-14-8-9-20(11-14)17-7-5-4-6-15(17)18(22)23-3/h4-7,12-14,16H,8-11H2,1-3H3,(H,19,21)
InChIKeyZXJMJFAEWHLNOT-UHFFFAOYSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
CID 75088513
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzamide
CID 55167908
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024402
methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
CID 117026977
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 129494363
2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 64597755
benzyl 1-(2-methoxycarbonylphenyl)piperidine-3-carboxylate
CID 58992661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate (CID 137352966) is methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CCC(CC(NC=O)C(C)C)C1.
What is the InChIKey of methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate?
The InChIKey is ZXJMJFAEWHLNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)16(19-12-21)10-14-8-9-20(11-14)17-7-5-4-6-15(17)18(22)23-3/h4-7,12-14,16H,8-11H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate?
methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate has a molecular weight of 318.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-formamido-3-methylbutyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 137352966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).