octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride

C13H26ClNO3 — CID 70134324

IUPACoctyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-2-3-4-5-6-7-8-17-13(16)12-9-11(15)10-14-12;/h11-12,14-15H,2-10H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyDVRQLXUODHTIBJ-LYCTWNKOSA-N
MW279.81 g/mol
LogP2.03
Rot. Bonds8

About octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride

octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 70134324) has the molecular formula C13H26ClNO3 and a molecular weight of 279.81 g/mol. Its IUPAC name is octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameoctyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID70134324
Molecular FormulaC13H26ClNO3
Molecular Weight279.81 g/mol
Exact Mass279.16
IUPAC Nameoctyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
SMILESCCCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-2-3-4-5-6-7-8-17-13(16)12-9-11(15)10-14-12;/h11-12,14-15H,2-10H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyDVRQLXUODHTIBJ-LYCTWNKOSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.03
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

pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 176885105
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
CID 175933580
2-(2-methoxyethoxy)ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 104563509
2-propan-2-yloxyethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 78999645
2-(3-methoxypropoxy)ethyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 103178746
octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714614
butyl 4-formylpyrrolidine-2-carboxylate
CID 152730408
pentyl 4-methylpiperidine-2-carboxylate
CID 114425079
butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 58092718
pentyl piperazine-2-carboxylate
CID 173092252

Frequently Asked Questions

What is the IUPAC name of octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride (CID 70134324) is octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride is CCCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1.Cl.
What is the InChIKey of octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is DVRQLXUODHTIBJ-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H25NO3.ClH/c1-2-3-4-5-6-7-8-17-13(16)12-9-11(15)10-14-12;/h11-12,14-15H,2-10H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 70134324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).