4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid

C15H19NO5 — CID 91667078

IUPAC4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c17-13(18)15(6-8-20-9-7-15)11-16-14(19)21-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,19)(H,17,18)
InChIKeyVNYBQDVNUDIAGA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.79
Rot. Bonds5

About 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid

4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid (PubChem CID 91667078) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
PubChem CID91667078
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c17-13(18)15(6-8-20-9-7-15)11-16-14(19)21-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,19)(H,17,18)
InChIKeyVNYBQDVNUDIAGA-UHFFFAOYSA-N
XLogP1.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
CID 165485509
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438452
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
CID 104701740
4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 122108588

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid (CID 91667078) is 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)OCc1ccccc1.
What is the InChIKey of 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid?
The InChIKey is VNYBQDVNUDIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-13(18)15(6-8-20-9-7-15)11-16-14(19)21-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,19)(H,17,18).
What are the key properties of 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid?
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 91667078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).