methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate

C17H22N2O4 — CID 175749439

IUPACmethyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccccc1C1(NC(=O)C2(N)CCOCC2)CC1
InChIInChI=1S/C17H22N2O4/c1-22-14(20)12-4-2-3-5-13(12)17(6-7-17)19-15(21)16(18)8-10-23-11-9-16/h2-5H,6-11,18H2,1H3,(H,19,21)
InChIKeyPWGDZVOISRUOQP-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.09
Rot. Bonds4

About methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate

methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate (PubChem CID 175749439) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate
PubChem CID175749439
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccccc1C1(NC(=O)C2(N)CCOCC2)CC1
InChIInChI=1S/C17H22N2O4/c1-22-14(20)12-4-2-3-5-13(12)17(6-7-17)19-15(21)16(18)8-10-23-11-9-16/h2-5H,6-11,18H2,1H3,(H,19,21)
InChIKeyPWGDZVOISRUOQP-UHFFFAOYSA-N
XLogP1.09
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]pyridine-3-carboxylate;hydrochloride
CID 175749413
methyl 2-(1-aminocyclopropyl)benzoate;hydrochloride
CID 154577525
4-amino-N-phenylmethoxyoxane-4-carboxamide
CID 115295026
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294978
3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115293785
4-amino-N-(3-methoxyphenyl)oxane-4-carboxamide
CID 115293571
methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
CID 64892746
2-hydroxy-N-(4-methyloxan-4-yl)benzamide
CID 113324402
methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
CID 171798040
4-amino-N-(5-ethyl-2-hydroxyphenyl)oxane-4-carboxamide
CID 115295152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate?
The IUPAC name of methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate (CID 175749439) is methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate is COC(=O)c1ccccc1C1(NC(=O)C2(N)CCOCC2)CC1.
What is the InChIKey of methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate?
The InChIKey is PWGDZVOISRUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-14(20)12-4-2-3-5-13(12)17(6-7-17)19-15(21)16(18)8-10-23-11-9-16/h2-5H,6-11,18H2,1H3,(H,19,21).
What are the key properties of methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate?
methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate has a molecular weight of 318.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate is sourced from PubChem (CID 175749439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).