benzyl 3-methylpyrrolidine-1-carboxylate;ethane

C19H35NO2 — CID 164877739

IUPACbenzyl 3-methylpyrrolidine-1-carboxylate;ethane
SMILESCC.CC.CC.CC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO2.3C2H6/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12;3*1-2/h2-6,11H,7-10H2,1H3;3*1-2H3
InChIKeyAFXZPXJDUPGDBC-UHFFFAOYSA-N
MW309.49 g/mol
LogP5.74
Rot. Bonds2

About benzyl 3-methylpyrrolidine-1-carboxylate;ethane

benzyl 3-methylpyrrolidine-1-carboxylate;ethane (PubChem CID 164877739) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is benzyl 3-methylpyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 3-methylpyrrolidine-1-carboxylate;ethane
PubChem CID164877739
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Namebenzyl 3-methylpyrrolidine-1-carboxylate;ethane
SMILESCC.CC.CC.CC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO2.3C2H6/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12;3*1-2/h2-6,11H,7-10H2,1H3;3*1-2H3
InChIKeyAFXZPXJDUPGDBC-UHFFFAOYSA-N
XLogP5.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylpyrrolidine-1-carboxylate;ethane?
The IUPAC name of benzyl 3-methylpyrrolidine-1-carboxylate;ethane (CID 164877739) is benzyl 3-methylpyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for benzyl 3-methylpyrrolidine-1-carboxylate;ethane?
The canonical SMILES for benzyl 3-methylpyrrolidine-1-carboxylate;ethane is CC.CC.CC.CC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methylpyrrolidine-1-carboxylate;ethane?
The InChIKey is AFXZPXJDUPGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.3C2H6/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12;3*1-2/h2-6,11H,7-10H2,1H3;3*1-2H3.
What are the key properties of benzyl 3-methylpyrrolidine-1-carboxylate;ethane?
benzyl 3-methylpyrrolidine-1-carboxylate;ethane has a molecular weight of 309.49 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylpyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 164877739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).