tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate

C19H27ClN2O4 — CID 140645530

IUPACtert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(Cl)Cc2ccccc2)C(O)C1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)22-10-9-15(16(23)12-22)21-17(24)14(20)11-13-7-5-4-6-8-13/h4-8,14-16,23H,9-12H2,1-3H3,(H,21,24)
InChIKeyWBDNMRPWIGMZAA-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate (PubChem CID 140645530) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
PubChem CID140645530
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Nametert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(Cl)Cc2ccccc2)C(O)C1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)22-10-9-15(16(23)12-22)21-17(24)14(20)11-13-7-5-4-6-8-13/h4-8,14-16,23H,9-12H2,1-3H3,(H,21,24)
InChIKeyWBDNMRPWIGMZAA-UHFFFAOYSA-N
XLogP2.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 174543785
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 90236031
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate (CID 140645530) is tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C(Cl)Cc2ccccc2)C(O)C1.
What is the InChIKey of tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is WBDNMRPWIGMZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)22-10-9-15(16(23)12-22)21-17(24)14(20)11-13-7-5-4-6-8-13/h4-8,14-16,23H,9-12H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 140645530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).