tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C18H26N2O3 — CID 797692

IUPACtert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-12-8-6-9-13(2)15(12)19-16(21)14-10-7-11-20(14)17(22)23-18(3,4)5/h6,8-9,14H,7,10-11H2,1-5H3,(H,19,21)/t14-/m0/s1
InChIKeyAKQGMGRLHJGDPJ-AWEZNQCLSA-N
MW318.42 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 797692) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID797692
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-12-8-6-9-13(2)15(12)19-16(21)14-10-7-11-20(14)17(22)23-18(3,4)5/h6,8-9,14H,7,10-11H2,1-5H3,(H,19,21)/t14-/m0/s1
InChIKeyAKQGMGRLHJGDPJ-AWEZNQCLSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate 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

tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 156775878
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
methyl 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754548
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 797692) is tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cccc(C)c1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AKQGMGRLHJGDPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-8-6-9-13(2)15(12)19-16(21)14-10-7-11-20(14)17(22)23-18(3,4)5/h6,8-9,14H,7,10-11H2,1-5H3,(H,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 797692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).