tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C22H31N3O6 — CID 102192631

IUPACtert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-21(2,3)31-20(29)25-13-9-12-16(25)18(27)23-15-11-8-7-10-14(15)17(26)24-22(4,5)19(28)30-6/h7-8,10-11,16H,9,12-13H2,1-6H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyOVDBWFMNAKRPJD-INIZCTEOSA-N
MW433.51 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 102192631) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID102192631
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Nametert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-21(2,3)31-20(29)25-13-9-12-16(25)18(27)23-15-11-8-7-10-14(15)17(26)24-22(4,5)19(28)30-6/h7-8,10-11,16H,9,12-13H2,1-6H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyOVDBWFMNAKRPJD-INIZCTEOSA-N
XLogP2.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]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-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
(2R)-N-(2-benzoylphenyl)pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[(2-benzoylphenyl)carbamoyl]pyrrolidine-1-carboxylate;diiodovanadium;triiodovanadium;hydrochloride
CID 158498244

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 102192631) is tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)C(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OVDBWFMNAKRPJD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-21(2,3)31-20(29)25-13-9-12-16(25)18(27)23-15-11-8-7-10-14(15)17(26)24-22(4,5)19(28)30-6/h7-8,10-11,16H,9,12-13H2,1-6H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102192631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).