butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate

C13H25NO3 — CID 67695311

IUPACbutyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@@H](CCCO)C1
InChIInChI=1S/C13H25NO3/c1-2-3-10-17-13(16)14-8-4-6-12(11-14)7-5-9-15/h12,15H,2-11H2,1H3/t12-/m0/s1
InChIKeyMSSAFQCWOFQETK-LBPRGKRZSA-N
MW243.35 g/mol
LogP2.41
Rot. Bonds6

About butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate

butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 67695311) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
PubChem CID67695311
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namebutyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@@H](CCCO)C1
InChIInChI=1S/C13H25NO3/c1-2-3-10-17-13(16)14-8-4-6-12(11-14)7-5-9-15/h12,15H,2-11H2,1H3/t12-/m0/s1
InChIKeyMSSAFQCWOFQETK-LBPRGKRZSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.41
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 (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
propan-2-yl 3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 62356607
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017
butyl 4-(3-iodopropyl)piperidine-1-carboxylate
CID 151178027
butyl aziridine-1-carboxylate
CID 12641
butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
CID 175978607
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771
ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
CID 124705532

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate (CID 67695311) is butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC[C@@H](CCCO)C1.
What is the InChIKey of butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is MSSAFQCWOFQETK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-3-10-17-13(16)14-8-4-6-12(11-14)7-5-9-15/h12,15H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 67695311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).