tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate

C21H31N3O4 — CID 124728323

IUPACtert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C(C)C)cc1C(N)=O
InChIInChI=1S/C21H31N3O4/c1-12(2)17-15(9-10-24(17)20(27)28-21(4,5)6)19(26)23-14-8-7-13(3)16(11-14)18(22)25/h7-8,11-12,15,17H,9-10H2,1-6H3,(H2,22,25)(H,23,26)/t15-,17+/m1/s1
InChIKeyDHUCBMWCJPXTRA-WBVHZDCISA-N
MW389.50 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 124728323) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID124728323
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C(C)C)cc1C(N)=O
InChIInChI=1S/C21H31N3O4/c1-12(2)17-15(9-10-24(17)20(27)28-21(4,5)6)19(26)23-14-8-7-13(3)16(11-14)18(22)25/h7-8,11-12,15,17H,9-10H2,1-6H3,(H2,22,25)(H,23,26)/t15-,17+/m1/s1
InChIKeyDHUCBMWCJPXTRA-WBVHZDCISA-N
XLogP3.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 142736563
tert-butyl (2R,3S)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 124721806
N-(3-carbamoyl-4-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119316570
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
5-[(3-aminocyclopentanecarbonyl)amino]-2-methylbenzamide;hydrochloride
CID 119771531
tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
CID 52511122
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900941
2-methyl-5-(3-piperidin-4-ylbutanoylamino)benzamide;hydrochloride
CID 119771549
tert-butyl 2-[(6-methoxy-3-pyridinyl)carbamoyl]azetidine-1-carboxylate
CID 162353607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate (CID 124728323) is tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate is Cc1ccc(NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C(C)C)cc1C(N)=O.
What is the InChIKey of tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is DHUCBMWCJPXTRA-WBVHZDCISA-N. The full InChI is InChI=1S/C21H31N3O4/c1-12(2)17-15(9-10-24(17)20(27)28-21(4,5)6)19(26)23-14-8-7-13(3)16(11-14)18(22)25/h7-8,11-12,15,17H,9-10H2,1-6H3,(H2,22,25)(H,23,26)/t15-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 124728323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).