propyl 3-methylpyrrolidine-3-carboxylate

C9H17NO2 — CID 63145112

IUPACpropyl 3-methylpyrrolidine-3-carboxylate
SMILESCCCOC(=O)C1(C)CCNC1
InChIInChI=1S/C9H17NO2/c1-3-6-12-8(11)9(2)4-5-10-7-9/h10H,3-7H2,1-2H3
InChIKeyAGDMBHFKFKDFMT-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds3

About propyl 3-methylpyrrolidine-3-carboxylate

propyl 3-methylpyrrolidine-3-carboxylate (PubChem CID 63145112) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propyl 3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropyl 3-methylpyrrolidine-3-carboxylate
PubChem CID63145112
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropyl 3-methylpyrrolidine-3-carboxylate
SMILESCCCOC(=O)C1(C)CCNC1
InChIInChI=1S/C9H17NO2/c1-3-6-12-8(11)9(2)4-5-10-7-9/h10H,3-7H2,1-2H3
InChIKeyAGDMBHFKFKDFMT-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 3-methylpyrrolidine-3-carboxylate
CID 63145158
ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
CID 71756654
butyl 3-methylazetidine-3-carboxylate
CID 174909685
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144
propyl 4-ethylpiperidine-4-carboxylate
CID 63125915
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-methylpiperidine-3-carboxylate
CID 104563034
propyl 7-hydroxydispiro[2.0.24.13]heptane-7-carboxylate
CID 139428618
2-morpholin-4-ylethyl 4-methylpiperidine-4-carboxylate;hydrochloride
CID 118522513
1-(3-methylpiperidin-3-yl)-2-propoxyethanone
CID 116569485
cyclopropylmethyl 3-methylpiperidine-3-carboxylate
CID 63134595

Frequently Asked Questions

What is the IUPAC name of propyl 3-methylpyrrolidine-3-carboxylate?
The IUPAC name of propyl 3-methylpyrrolidine-3-carboxylate (CID 63145112) is propyl 3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for propyl 3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for propyl 3-methylpyrrolidine-3-carboxylate is CCCOC(=O)C1(C)CCNC1.
What is the InChIKey of propyl 3-methylpyrrolidine-3-carboxylate?
The InChIKey is AGDMBHFKFKDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-6-12-8(11)9(2)4-5-10-7-9/h10H,3-7H2,1-2H3.
What are the key properties of propyl 3-methylpyrrolidine-3-carboxylate?
propyl 3-methylpyrrolidine-3-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 63145112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).