3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid

C15H19NO5 — CID 165478972

IUPAC3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCOC1)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c17-13(18)15(7-4-8-20-11-15)10-16-14(19)21-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,16,19)(H,17,18)
InChIKeyWXJUBSQYXGWFGA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.79
Rot. Bonds5

About 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid

3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid (PubChem CID 165478972) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
PubChem CID165478972
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCOC1)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c17-13(18)15(7-4-8-20-11-15)10-16-14(19)21-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,16,19)(H,17,18)
InChIKeyWXJUBSQYXGWFGA-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
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
CID 104701740
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 165470610
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
CID 165485509
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
1-[(phenylmethoxyamino)methyl]cyclopentane-1-carboxylic acid
CID 71416986
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
CID 159435883
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid (CID 165478972) is 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid is O=C(NCC1(C(=O)O)CCCOC1)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid?
The InChIKey is WXJUBSQYXGWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-13(18)15(7-4-8-20-11-15)10-16-14(19)21-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,16,19)(H,17,18).
What are the key properties of 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid?
3-(phenylmethoxycarbonylaminomethyl)oxane-3-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 3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 165478972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).