tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate

C15H29NO3 — CID 141022494

IUPACtert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate
SMILESCCCCCN1CC(CO)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-5-6-7-8-16-10-12(11-17)9-13(16)14(18)19-15(2,3)4/h12-13,17H,5-11H2,1-4H3
InChIKeySHOAJNWVTMGOKO-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.20
Rot. Bonds6

About tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate

tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate (PubChem CID 141022494) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate
PubChem CID141022494
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate
SMILESCCCCCN1CC(CO)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-5-6-7-8-16-10-12(11-17)9-13(16)14(18)19-15(2,3)4/h12-13,17H,5-11H2,1-4H3
InChIKeySHOAJNWVTMGOKO-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-butyl-4-carbamoylpyrrolidine-2-carboxylate
CID 141022390
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
tert-butyl 4-pentylpiperazine-2-carboxylate
CID 175344444
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
CID 170975821
tert-butyl 1-(ethoxymethyl)aziridine-2-carboxylate
CID 11356127
tert-butyl (2R,4R)-4-(2-hydroxyethyl)-1-trimethylsilylpyrrolidine-2-carboxylate
CID 141378656
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate (CID 141022494) is tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate is CCCCCN1CC(CO)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate?
The InChIKey is SHOAJNWVTMGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-5-6-7-8-16-10-12(11-17)9-13(16)14(18)19-15(2,3)4/h12-13,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate?
tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-1-pentylpyrrolidine-2-carboxylate is sourced from PubChem (CID 141022494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).