tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate

C16H22N2O3 — CID 170590736

IUPACtert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(N)=O)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-4-5-13(18)11-6-8-12(9-7-11)14(17)19/h6-9,13H,4-5,10H2,1-3H3,(H2,17,19)
InChIKeyPJTOVVSOFFVZFB-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate (PubChem CID 170590736) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
PubChem CID170590736
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(N)=O)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-4-5-13(18)11-6-8-12(9-7-11)14(17)19/h6-9,13H,4-5,10H2,1-3H3,(H2,17,19)
InChIKeyPJTOVVSOFFVZFB-UHFFFAOYSA-N
XLogP2.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate (CID 170590736) is tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is PJTOVVSOFFVZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-4-5-13(18)11-6-8-12(9-7-11)14(17)19/h6-9,13H,4-5,10H2,1-3H3,(H2,17,19).
What are the key properties of tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170590736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).