methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate

C12H21NO3 — CID 62385917

IUPACmethyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC1CCOCC1
InChIInChI=1S/C12H21NO3/c1-15-12(14)11-3-2-6-13(11)9-10-4-7-16-8-5-10/h10-11H,2-9H2,1H3
InChIKeyWAFAZUOQJQMOOR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.05
Rot. Bonds3

About methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate

methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 62385917) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID62385917
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC1CCOCC1
InChIInChI=1S/C12H21NO3/c1-15-12(14)11-3-2-6-13(11)9-10-4-7-16-8-5-10/h10-11H,2-9H2,1H3
InChIKeyWAFAZUOQJQMOOR-UHFFFAOYSA-N
XLogP1.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 62026927
methyl 1-(cyclopentylmethyl)azetidine-2-carboxylate
CID 112581184
methyl 1-(cyclobutylmethyl)azetidine-2-carboxylate
CID 112581178
1-[1-(oxan-4-ylmethyl)piperidin-2-yl]ethanone
CID 63845675
methyl 4-(oxolan-3-ylmethyl)morpholine-3-carboxylate
CID 115670570
tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
CID 81002974
tert-butyl (2R)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
CID 80709054
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 61313231
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348
methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 167424359
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
CID 78957764

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate (CID 62385917) is methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CC1CCOCC1.
What is the InChIKey of methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is WAFAZUOQJQMOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-15-12(14)11-3-2-6-13(11)9-10-4-7-16-8-5-10/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?
methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 62385917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).