benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate

C27H35N3O3 — CID 67385153

IUPACbenzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)N1CCC(CN2CCCC2)CC1)OCc1ccccc1
InChIInChI=1S/C27H35N3O3/c31-26(30-17-13-23(14-18-30)20-29-15-7-8-16-29)25(19-22-9-3-1-4-10-22)28-27(32)33-21-24-11-5-2-6-12-24/h1-6,9-12,23,25H,7-8,13-21H2,(H,28,32)
InChIKeyMQQCBYRQZMONIS-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.86
Rot. Bonds8

About benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate

benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 67385153) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
PubChem CID67385153
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namebenzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)N1CCC(CN2CCCC2)CC1)OCc1ccccc1
InChIInChI=1S/C27H35N3O3/c31-26(30-17-13-23(14-18-30)20-29-15-7-8-16-29)25(19-22-9-3-1-4-10-22)28-27(32)33-21-24-11-5-2-6-12-24/h1-6,9-12,23,25H,7-8,13-21H2,(H,28,32)
InChIKeyMQQCBYRQZMONIS-UHFFFAOYSA-N
XLogP3.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate (CID 67385153) is benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)N1CCC(CN2CCCC2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate?
The InChIKey is MQQCBYRQZMONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c31-26(30-17-13-23(14-18-30)20-29-15-7-8-16-29)25(19-22-9-3-1-4-10-22)28-27(32)33-21-24-11-5-2-6-12-24/h1-6,9-12,23,25H,7-8,13-21H2,(H,28,32).
What are the key properties of benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate?
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 67385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).