tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C25H29N3O6 — CID 134833210

IUPACtert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)28-15-9-14-20(28)22(30)27-18-12-7-5-10-16(18)21(29)26-19-13-8-6-11-17(19)23(31)33-4/h5-8,10-13,20H,9,14-15H2,1-4H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyCCBVBRAZHDLBOY-FQEVSTJZSA-N
MW467.52 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 134833210) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID134833210
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)28-15-9-14-20(28)22(30)27-18-12-7-5-10-16(18)21(29)26-19-13-8-6-11-17(19)23(31)33-4/h5-8,10-13,20H,9,14-15H2,1-4H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyCCBVBRAZHDLBOY-FQEVSTJZSA-N
XLogP4.06
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 16399068
4-[2-(4-o-Tolyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 605044
2-{4-[3-(1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-propyl]-piperazin-1-yl}-benzoic acid propyl ester
CID 10670866
Methyl 2-{[3-(isobutyrylamino)benzoyl]amino}benzoate
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Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Dimethyl 2,2'-(malonylbis(azanediyl))dibenzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 134833210) is tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CCBVBRAZHDLBOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)34-24(32)28-15-9-14-20(28)22(30)27-18-12-7-5-10-16(18)21(29)26-19-13-8-6-11-17(19)23(31)33-4/h5-8,10-13,20H,9,14-15H2,1-4H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.06, 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-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).