methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane

C16H31NO2 — CID 178021629

IUPACmethyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
SMILESCCC.COC(=O)[C@@H]1CCCN1C1CCCCCC1
InChIInChI=1S/C13H23NO2.C3H8/c1-16-13(15)12-9-6-10-14(12)11-7-4-2-3-5-8-11;1-3-2/h11-12H,2-10H2,1H3;3H2,1-2H3/t12-;/m0./s1
InChIKeyNTAUHXYPDFKRIA-YDALLXLXSA-N
MW269.43 g/mol
LogP3.76
Rot. Bonds2

About methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane

methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane (PubChem CID 178021629) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane.

Molecular Properties

Compound Namemethyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
PubChem CID178021629
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namemethyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
SMILESCCC.COC(=O)[C@@H]1CCCN1C1CCCCCC1
InChIInChI=1S/C13H23NO2.C3H8/c1-16-13(15)12-9-6-10-14(12)11-7-4-2-3-5-8-11;1-3-2/h11-12H,2-10H2,1H3;3H2,1-2H3/t12-;/m0./s1
InChIKeyNTAUHXYPDFKRIA-YDALLXLXSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
methyl (2R)-1-(4-ethylcyclohexyl)piperidine-2-carboxylate
CID 115537940
methyl 1-(1,1-dioxothiolan-3-yl)piperidine-2-carboxylate
CID 115279161
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
CID 68891069
methyl 1-[2-(aminomethyl)cycloheptyl]pyrrolidine-2-carboxylate
CID 63382875
methyl 1-(3-methoxycyclohexyl)piperidine-2-carboxylate
CID 113330914
methyl 1-(3-methylcyclooctyl)azetidine-2-carboxylate
CID 146329427
methyl 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-4-carboxylate
CID 170423315
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
methyl (2R)-1-(2-hydroxycycloheptyl)piperidine-2-carboxylate
CID 115537818
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane?
The IUPAC name of methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane (CID 178021629) is methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane.
What is the SMILES notation for methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane?
The canonical SMILES for methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane is CCC.COC(=O)[C@@H]1CCCN1C1CCCCCC1.
What is the InChIKey of methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane?
The InChIKey is NTAUHXYPDFKRIA-YDALLXLXSA-N. The full InChI is InChI=1S/C13H23NO2.C3H8/c1-16-13(15)12-9-6-10-14(12)11-7-4-2-3-5-8-11;1-3-2/h11-12H,2-10H2,1H3;3H2,1-2H3/t12-;/m0./s1.
What are the key properties of methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane?
methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane has a molecular weight of 269.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane is sourced from PubChem (CID 178021629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).