tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate

C22H43NO3 — CID 11068638

IUPACtert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)CCCCCCCCCCC[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H43NO3/c1-19(24)15-12-10-8-6-5-7-9-11-13-16-20-17-14-18-23(20)21(25)26-22(2,3)4/h19-20,24H,5-18H2,1-4H3/t19-,20-/m0/s1
InChIKeySAQLSAKRHOHWLU-PMACEKPBSA-N
MW369.59 g/mol
LogP6.06
Rot. Bonds12

About tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate (PubChem CID 11068638) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
PubChem CID11068638
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Nametert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)CCCCCCCCCCC[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H43NO3/c1-19(24)15-12-10-8-6-5-7-9-11-13-16-20-17-14-18-23(20)21(25)26-22(2,3)4/h19-20,24H,5-18H2,1-4H3/t19-,20-/m0/s1
InChIKeySAQLSAKRHOHWLU-PMACEKPBSA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.06
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

tert-butyl 2-(3-hydroxy-4-methylpentyl)pyrrolidine-1-carboxylate
CID 119054361
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate
CID 19597685
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244437
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate (CID 11068638) is tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate is C[C@H](O)CCCCCCCCCCC[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate?
The InChIKey is SAQLSAKRHOHWLU-PMACEKPBSA-N. The full InChI is InChI=1S/C22H43NO3/c1-19(24)15-12-10-8-6-5-7-9-11-13-16-20-17-14-18-23(20)21(25)26-22(2,3)4/h19-20,24H,5-18H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate has a molecular weight of 369.59 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11068638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).