ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate

C14H27NO4 — CID 144839973

IUPACethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
SMILESCC.COC(=O)C1CCN(CC2(O)CCOCC2)C1
InChIInChI=1S/C12H21NO4.C2H6/c1-16-11(14)10-2-5-13(8-10)9-12(15)3-6-17-7-4-12;1-2/h10,15H,2-9H2,1H3;1-2H3
InChIKeyVVZNJXWYLCUGHM-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.05
Rot. Bonds3

About ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate

ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate (PubChem CID 144839973) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
PubChem CID144839973
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
SMILESCC.COC(=O)C1CCN(CC2(O)CCOCC2)C1
InChIInChI=1S/C12H21NO4.C2H6/c1-16-11(14)10-2-5-13(8-10)9-12(15)3-6-17-7-4-12;1-2/h10,15H,2-9H2,1H3;1-2H3
InChIKeyVVZNJXWYLCUGHM-UHFFFAOYSA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate
CID 65004644
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-3-carboxylate
CID 112730542
methyl (3S)-1-(2-morpholin-4-ylethyl)piperidine-3-carboxylate
CID 79037896
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
CID 78957764
methyl 1-(2-methoxy-2-oxoethyl)pyrrolidine-3-carboxylate
CID 14235523
2-(3-methoxycarbonylpyrrolidin-1-yl)acetic acid
CID 67420841
methyl (3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylate
CID 121475314
methyl 1-(2,2-dimethylpropyl)pyrrolidine-3-carboxylate
CID 59172147
ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498847
methyl 1-but-2-enylpyrrolidine-3-carboxylate
CID 112730748
methyl 1-hexylpyrrolidine-3-carboxylate
CID 79002814
(6R)-1-[(1-hydroxycyclohexyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124993790

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate (CID 144839973) is ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate is CC.COC(=O)C1CCN(CC2(O)CCOCC2)C1.
What is the InChIKey of ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is VVZNJXWYLCUGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C2H6/c1-16-11(14)10-2-5-13(8-10)9-12(15)3-6-17-7-4-12;1-2/h10,15H,2-9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate?
ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 273.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 144839973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).