benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate

C27H35N3O3 — CID 90012300

IUPACbenzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)N1CCC(c2ccc(NC(=O)C3CN(C(=O)OCc4ccccc4)C3)cc2)CC1
InChIInChI=1S/C27H35N3O3/c1-27(2,3)30-15-13-22(14-16-30)21-9-11-24(12-10-21)28-25(31)23-17-29(18-23)26(32)33-19-20-7-5-4-6-8-20/h4-12,22-23H,13-19H2,1-3H3,(H,28,31)
InChIKeyOGVZFFZALOCVKP-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.87
Rot. Bonds5

About benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate

benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 90012300) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate
PubChem CID90012300
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namebenzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)N1CCC(c2ccc(NC(=O)C3CN(C(=O)OCc4ccccc4)C3)cc2)CC1
InChIInChI=1S/C27H35N3O3/c1-27(2,3)30-15-13-22(14-16-30)21-9-11-24(12-10-21)28-25(31)23-17-29(18-23)26(32)33-19-20-7-5-4-6-8-20/h4-12,22-23H,13-19H2,1-3H3,(H,28,31)
InChIKeyOGVZFFZALOCVKP-UHFFFAOYSA-N
XLogP4.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 152602158
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
(3S)-N-[4-(1-tert-butylpiperidin-4-yl)phenyl]pyrrolidine-3-carboxamide
CID 90012477
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 4-[4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 42880782
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate (CID 90012300) is benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)N1CCC(c2ccc(NC(=O)C3CN(C(=O)OCc4ccccc4)C3)cc2)CC1.
What is the InChIKey of benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is OGVZFFZALOCVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(2,3)30-15-13-22(14-16-30)21-9-11-24(12-10-21)28-25(31)23-17-29(18-23)26(32)33-19-20-7-5-4-6-8-20/h4-12,22-23H,13-19H2,1-3H3,(H,28,31).
What are the key properties of benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate?
benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-(1-tert-butylpiperidin-4-yl)phenyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 90012300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).