tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate

C30H40N4O4 — CID 46185969

IUPACtert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(NC(=O)c1cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C30H40N4O4/c1-21(22-10-6-5-7-11-22)31-28(36)25-20-24(12-13-26(25)33-16-8-9-17-33)32-27(35)23-14-18-34(19-15-23)29(37)38-30(2,3)4/h5-7,10-13,20-21,23H,8-9,14-19H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyOBWXSOUTMNMYBL-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 46185969) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID46185969
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Nametert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(NC(=O)c1cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C30H40N4O4/c1-21(22-10-6-5-7-11-22)31-28(36)25-20-24(12-13-26(25)33-16-8-9-17-33)32-27(35)23-14-18-34(19-15-23)29(37)38-30(2,3)4/h5-7,10-13,20-21,23H,8-9,14-19H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyOBWXSOUTMNMYBL-UHFFFAOYSA-N
XLogP5.36
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209
5-(2,2-dimethylpropanoylamino)-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302250
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066129
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3959596
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3965125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate (CID 46185969) is tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate is CC(NC(=O)c1cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is OBWXSOUTMNMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21(22-10-6-5-7-11-22)31-28(36)25-20-24(12-13-26(25)33-16-8-9-17-33)32-27(35)23-14-18-34(19-15-23)29(37)38-30(2,3)4/h5-7,10-13,20-21,23H,8-9,14-19H2,1-4H3,(H,31,36)(H,32,35).
What are the key properties of tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46185969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).