tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C25H30N2O6 — CID 10671409

IUPACtert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(30)27-14-8-11-20(27)22(28)26-19-15-18(12-13-21(19)31-4)23(29)32-16-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20H,8,11,14,16H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyMFHKRRVABYRFCH-FQEVSTJZSA-N
MW454.52 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10671409) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10671409
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nametert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(30)27-14-8-11-20(27)22(28)26-19-15-18(12-13-21(19)31-4)23(29)32-16-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20H,8,11,14,16H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyMFHKRRVABYRFCH-FQEVSTJZSA-N
XLogP4.39
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl (2S)-2-[(4-methoxy-3-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 75467196
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 10671409) is tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MFHKRRVABYRFCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-24(30)27-14-8-11-20(27)22(28)26-19-15-18(12-13-21(19)31-4)23(29)32-16-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20H,8,11,14,16H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10671409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).