benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate

C25H31N3O5 — CID 118033815

IUPACbenzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)26-20-13-11-19(12-14-20)22(29)28-15-7-10-21(16-28)27-23(30)32-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyWJWSBPBESWLHIL-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.56
Rot. Bonds5

About benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate

benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate (PubChem CID 118033815) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
PubChem CID118033815
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Namebenzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)26-20-13-11-19(12-14-20)22(29)28-15-7-10-21(16-28)27-23(30)32-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyWJWSBPBESWLHIL-UHFFFAOYSA-N
XLogP4.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate (CID 118033815) is benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC(NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate?
The InChIKey is WJWSBPBESWLHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)26-20-13-11-19(12-14-20)22(29)28-15-7-10-21(16-28)27-23(30)32-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,21H,7,10,15-17H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate?
benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 118033815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).