tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate

C16H31NO3 — CID 139389237

IUPACtert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCCO)CC1(C)C
InChIInChI=1S/C16H31NO3/c1-15(2,3)20-14(19)17-12-13(11-16(17,4)5)9-7-6-8-10-18/h13,18H,6-12H2,1-5H3
InChIKeyBXIUAGABFWGBTC-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389237) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389237
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nametert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCCO)CC1(C)C
InChIInChI=1S/C16H31NO3/c1-15(2,3)20-14(19)17-12-13(11-16(17,4)5)9-7-6-8-10-18/h13,18H,6-12H2,1-5H3
InChIKeyBXIUAGABFWGBTC-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389191
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
CID 156639620
CID 156639620
tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 167532797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389237) is tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCCO)CC1(C)C.
What is the InChIKey of tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is BXIUAGABFWGBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-15(2,3)20-14(19)17-12-13(11-16(17,4)5)9-7-6-8-10-18/h13,18H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).