butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate

C9H17NO3 — CID 63843699

IUPACbutyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C9H17NO3/c1-2-3-4-13-9(12)8-5-7(11)6-10-8/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyLSEUXKHORCYKQW-SFYZADRCSA-N
MW187.24 g/mol
LogP0.05
Rot. Bonds4

About butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 63843699) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID63843699
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namebutyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C9H17NO3/c1-2-3-4-13-9(12)8-5-7(11)6-10-8/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyLSEUXKHORCYKQW-SFYZADRCSA-N
XLogP0.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.05
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
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
butyl 4-formylpyrrolidine-2-carboxylate
CID 152730408
butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 58092718
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
2-(2-methylpropoxy)ethyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 106448237
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
amino (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 159655489
[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

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate (CID 63843699) is butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is LSEUXKHORCYKQW-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-4-13-9(12)8-5-7(11)6-10-8/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 63843699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).