butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate

C19H29NO3 — CID 70214164

IUPACbutyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](CCCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H29NO3/c1-2-3-14-23-19(22)20-13-12-17(18(21)15-20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,17-18,21H,2-3,7,10-15H2,1H3/t17-,18+/m0/s1
InChIKeyPKHDUTLVRXBIRQ-ZWKOTPCHSA-N
MW319.44 g/mol
LogP3.63
Rot. Bonds7

About butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate

butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate (PubChem CID 70214164) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
PubChem CID70214164
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Namebutyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](CCCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H29NO3/c1-2-3-14-23-19(22)20-13-12-17(18(21)15-20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,17-18,21H,2-3,7,10-15H2,1H3/t17-,18+/m0/s1
InChIKeyPKHDUTLVRXBIRQ-ZWKOTPCHSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214162
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate
CID 167115825
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
ethyl 4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 68628868
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate?
The IUPAC name of butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate (CID 70214164) is butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate?
The canonical SMILES for butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate is CCCCOC(=O)N1CC[C@H](CCCc2ccccc2)[C@H](O)C1.
What is the InChIKey of butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate?
The InChIKey is PKHDUTLVRXBIRQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-3-14-23-19(22)20-13-12-17(18(21)15-20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,17-18,21H,2-3,7,10-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate?
butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate has a molecular weight of 319.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 70214164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).