tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate

C28H38N2O5 — CID 123436084

IUPACtert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccccc2)CC1C(=O)NC(CO)C(O)c1ccccc1
InChIInChI=1S/C28H38N2O5/c1-28(2,3)35-27(34)30-17-16-21(15-14-20-10-6-4-7-11-20)18-24(30)26(33)29-23(19-31)25(32)22-12-8-5-9-13-22/h4-13,21,23-25,31-32H,14-19H2,1-3H3,(H,29,33)
InChIKeyBTVWPQFJDJFQNQ-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate

tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate (PubChem CID 123436084) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate
PubChem CID123436084
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Nametert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccccc2)CC1C(=O)NC(CO)C(O)c1ccccc1
InChIInChI=1S/C28H38N2O5/c1-28(2,3)35-27(34)30-17-16-21(15-14-20-10-6-4-7-11-20)18-24(30)26(33)29-23(19-31)25(32)22-12-8-5-9-13-22/h4-13,21,23-25,31-32H,14-19H2,1-3H3,(H,29,33)
InChIKeyBTVWPQFJDJFQNQ-UHFFFAOYSA-N
XLogP3.85
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid
CID 67667945
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate (CID 123436084) is tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2ccccc2)CC1C(=O)NC(CO)C(O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The InChIKey is BTVWPQFJDJFQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-28(2,3)35-27(34)30-17-16-21(15-14-20-10-6-4-7-11-20)18-24(30)26(33)29-23(19-31)25(32)22-12-8-5-9-13-22/h4-13,21,23-25,31-32H,14-19H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,3-dihydroxy-1-phenylpropan-2-yl)carbamoyl]-4-(2-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 123436084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).