benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C23H28N2O4 — CID 97082585

IUPACbenzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](CO)C1)OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c26-16-20-12-7-13-25(15-20)22(27)21(14-18-8-3-1-4-9-18)24-23(28)29-17-19-10-5-2-6-11-19/h1-6,8-11,20-21,26H,7,12-17H2,(H,24,28)/t20-,21+/m1/s1
InChIKeyBXFKQKQFNQKQMT-RTWAWAEBSA-N
MW396.49 g/mol
LogP2.76
Rot. Bonds7

About benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 97082585) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID97082585
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebenzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](CO)C1)OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c26-16-20-12-7-13-25(15-20)22(27)21(14-18-8-3-1-4-9-18)24-23(28)29-17-19-10-5-2-6-11-19/h1-6,8-11,20-21,26H,7,12-17H2,(H,24,28)/t20-,21+/m1/s1
InChIKeyBXFKQKQFNQKQMT-RTWAWAEBSA-N
XLogP2.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55932786
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
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
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 97082585) is benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](CO)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is BXFKQKQFNQKQMT-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-16-20-12-7-13-25(15-20)22(27)21(14-18-8-3-1-4-9-18)24-23(28)29-17-19-10-5-2-6-11-19/h1-6,8-11,20-21,26H,7,12-17H2,(H,24,28)/t20-,21+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 97082585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).