tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

C28H34N4O4 — CID 175322113

IUPACtert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C28H34N4O4/c1-19(25(33)30-18-21-12-10-20(17-29)11-13-21)31-26(34)24-16-23(22-8-6-5-7-9-22)14-15-32(24)27(35)36-28(2,3)4/h5-13,19,23-24H,14-16,18H2,1-4H3,(H,30,33)(H,31,34)/t19?,23-,24+/m0/s1
InChIKeyTWYGYZKVSCCKQD-ZJWHSJSFSA-N
MW490.60 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 175322113) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
PubChem CID175322113
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nametert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C28H34N4O4/c1-19(25(33)30-18-21-12-10-20(17-29)11-13-21)31-26(34)24-16-23(22-8-6-5-7-9-22)14-15-32(24)27(35)36-28(2,3)4/h5-13,19,23-24H,14-16,18H2,1-4H3,(H,30,33)(H,31,34)/t19?,23-,24+/m0/s1
InChIKeyTWYGYZKVSCCKQD-ZJWHSJSFSA-N
XLogP3.86
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (CID 175322113) is tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is CC(NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is TWYGYZKVSCCKQD-ZJWHSJSFSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-19(25(33)30-18-21-12-10-20(17-29)11-13-21)31-26(34)24-16-23(22-8-6-5-7-9-22)14-15-32(24)27(35)36-28(2,3)4/h5-13,19,23-24H,14-16,18H2,1-4H3,(H,30,33)(H,31,34)/t19?,23-,24+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 175322113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).