tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C26H32ClN3O5 — CID 175552137

IUPACtert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1O
InChIInChI=1S/C26H32ClN3O5/c1-16(23(32)28-14-18-12-20(27)10-11-22(18)31)29-24(33)21-13-19(17-8-6-5-7-9-17)15-30(21)25(34)35-26(2,3)4/h5-12,16,19,21,31H,13-15H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyNKQOJLXCOTUORC-UHFFFAOYSA-N
MW502.01 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 175552137) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID175552137
Molecular FormulaC26H32ClN3O5
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC Nametert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1O
InChIInChI=1S/C26H32ClN3O5/c1-16(23(32)28-14-18-12-20(27)10-11-22(18)31)29-24(33)21-13-19(17-8-6-5-7-9-17)15-30(21)25(34)35-26(2,3)4/h5-12,16,19,21,31H,13-15H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyNKQOJLXCOTUORC-UHFFFAOYSA-N
XLogP3.96
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-[(5-chloro-2-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 175552150
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 153286696
tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156750640
tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 175322113
tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175306394
tert-butyl (2R,4S)-2-[[(2S)-1-[[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 174042084
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid
CID 58263244
tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 176761523
tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 163226361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 175552137) is tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is CC(NC(=O)C1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc(Cl)ccc1O.
What is the InChIKey of tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is NKQOJLXCOTUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O5/c1-16(23(32)28-14-18-12-20(27)10-11-22(18)31)29-24(33)21-13-19(17-8-6-5-7-9-17)15-30(21)25(34)35-26(2,3)4/h5-12,16,19,21,31H,13-15H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 502.01 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175552137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).