propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate

C15H29NO2 — CID 171394206

IUPACpropan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate
SMILESCCCCCCC[C@@]1(C(=O)OC(C)C)CCCN1
InChIInChI=1S/C15H29NO2/c1-4-5-6-7-8-10-15(11-9-12-16-15)14(17)18-13(2)3/h13,16H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyIBIVXKXINCUIJK-HNNXBMFYSA-N
MW255.40 g/mol
LogP3.42
Rot. Bonds8

About propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate

propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate (PubChem CID 171394206) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate
PubChem CID171394206
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namepropan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate
SMILESCCCCCCC[C@@]1(C(=O)OC(C)C)CCCN1
InChIInChI=1S/C15H29NO2/c1-4-5-6-7-8-10-15(11-9-12-16-15)14(17)18-13(2)3/h13,16H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyIBIVXKXINCUIJK-HNNXBMFYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.42
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

Ethyl 2-ethylpyrrolidine-2-carboxylate
CID 58405851
(10S)-10-methyl-10-[(2S)-pyrrolidin-2-yl]oxecan-2-one
CID 162885100
Methyl 2-propylpyrrolidine-2-carboxylate
CID 77884787
Methyl 2-azaspiro(4.5)decane-3-carboxylate hydrochloride
CID 138039802
ethyl (3S)-2-azaspiro[4.4]nonane-3-carboxylate
CID 129795851
Methyl 2-azaspiro[4.5]decane-3-carboxylate
CID 21054034
ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate
CID 58313096
Ethyl 8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate
CID 76757100
methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate
CID 91405582
ethyl (2S,5R)-2,5-dimethylpyrrolidine-2-carboxylate
CID 91603419
Ethyl 8-azabicyclo[3.2.1]octane-1-carboxylate
CID 134857366
tridecan-3-yl (2S)-pyrrolidine-2-carboxylate
CID 135085528

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate (CID 171394206) is propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate is CCCCCCC[C@@]1(C(=O)OC(C)C)CCCN1.
What is the InChIKey of propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate?
The InChIKey is IBIVXKXINCUIJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-5-6-7-8-10-15(11-9-12-16-15)14(17)18-13(2)3/h13,16H,4-12H2,1-3H3/t15-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate?
propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-heptylpyrrolidine-2-carboxylate is sourced from PubChem (CID 171394206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).