methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate

C12H21NO3 — CID 78957764

IUPACmethyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC2CCOCC2)C1
InChIInChI=1S/C12H21NO3/c1-15-12(14)11-2-5-13(9-11)8-10-3-6-16-7-4-10/h10-11H,2-9H2,1H3
InChIKeyQOVDPGJUWUDODN-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.91
Rot. Bonds3

About methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate

methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 78957764) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID78957764
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC2CCOCC2)C1
InChIInChI=1S/C12H21NO3/c1-15-12(14)11-2-5-13(9-11)8-10-3-6-16-7-4-10/h10-11H,2-9H2,1H3
InChIKeyQOVDPGJUWUDODN-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(oxan-4-ylmethyl)piperidine-3-carboxylate
CID 81338184
methyl 1-(cyclopentylmethyl)piperidine-3-carboxylate
CID 78921285
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-3-carboxylate
CID 112730542
methyl 1-(cyclobutylmethyl)piperidine-4-carboxylate
CID 65462250
ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
CID 144839973
methyl (3S)-1-(2-morpholin-4-ylethyl)piperidine-3-carboxylate
CID 79037896
1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 67032986
methyl 1-(2-methoxy-2-oxoethyl)pyrrolidine-3-carboxylate
CID 14235523
2-(3-methoxycarbonylpyrrolidin-1-yl)acetic acid
CID 67420841
methyl 4-(oxolan-3-ylmethyl)morpholine-2-carboxylate
CID 78926397
methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate
CID 121475314
methyl 1-(2,2-dimethylpropyl)pyrrolidine-3-carboxylate
CID 59172147

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate (CID 78957764) is methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC2CCOCC2)C1.
What is the InChIKey of methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is QOVDPGJUWUDODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-15-12(14)11-2-5-13(9-11)8-10-3-6-16-7-4-10/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate?
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 0.91, 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-3-carboxylate is sourced from PubChem (CID 78957764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).