octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

C13H25NO3 — CID 64714614

IUPACoctan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCC(C)OC(=O)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C13H25NO3/c1-3-4-5-6-7-10(2)17-13(16)12-8-11(15)9-14-12/h10-12,14-15H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyORWLSHRONJBIHC-RAMGSTBQSA-N
MW243.35 g/mol
LogP1.61
Rot. Bonds7

About octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 64714614) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID64714614
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameoctan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCC(C)OC(=O)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C13H25NO3/c1-3-4-5-6-7-10(2)17-13(16)12-8-11(15)9-14-12/h10-12,14-15H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyORWLSHRONJBIHC-RAMGSTBQSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 61301718
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
4-hydroxy-N-octylpyrrolidine-2-carboxamide
CID 113337253
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
4-hydroxy-N-(7-methyloctyl)pyrrolidine-2-carboxamide
CID 61275212
octan-2-yl 4-methylpyrrolidine-3-carboxylate
CID 63719523
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
CID 158946872
CID 158946872
[(2S)-dodecan-2-yl] propanoate
CID 162853259

Frequently Asked Questions

What is the IUPAC name of octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (CID 64714614) is octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is CCCCCCC(C)OC(=O)[C@@H]1C[C@H](O)CN1.
What is the InChIKey of octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ORWLSHRONJBIHC-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-5-6-7-10(2)17-13(16)12-8-11(15)9-14-12/h10-12,14-15H,3-9H2,1-2H3/t10?,11-,12-/m0/s1.
What are the key properties of octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 64714614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).