trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid

C15H16N2O5 — CID 95391684

IUPACtrans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C15H16N2O5/c1-15(2)11(12(15)14(20)21)13(19)16-7-3-4-8-9(5-7)22-6-10(18)17-8/h3-5,11-12H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1
InChIKeyHTLGGZBODHPFSC-RYUDHWBXSA-N
MW304.30 g/mol
LogP1.31
Rot. Bonds3

About trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95391684) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95391684
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C15H16N2O5/c1-15(2)11(12(15)14(20)21)13(19)16-7-3-4-8-9(5-7)22-6-10(18)17-8/h3-5,11-12H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1
InChIKeyHTLGGZBODHPFSC-RYUDHWBXSA-N
XLogP1.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 119279070
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-2-carboxamide
CID 119279066
(1R)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 125145379
4-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide;hydrochloride
CID 119279086
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
2-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide;hydrochloride
CID 119279078
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
1-benzyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobutane-1-carboxamide
CID 71920872

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 95391684) is trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HTLGGZBODHPFSC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-15(2)11(12(15)14(20)21)13(19)16-7-3-4-8-9(5-7)22-6-10(18)17-8/h3-5,11-12H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).