1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid

C13H19NO4 — CID 125148199

IUPAC1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](NC(=O)C2(C(=O)O)CC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H19NO4/c1-12(2)8(7-3-6-18-9(7)12)14-10(15)13(4-5-13)11(16)17/h7-9H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-,9-/m1/s1
InChIKeyGTEGKMWKKRFJRQ-IWSPIJDZSA-N
MW253.30 g/mol
LogP0.78
Rot. Bonds3

About 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125148199) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125148199
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](NC(=O)C2(C(=O)O)CC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H19NO4/c1-12(2)8(7-3-6-18-9(7)12)14-10(15)13(4-5-13)11(16)17/h7-9H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-,9-/m1/s1
InChIKeyGTEGKMWKKRFJRQ-IWSPIJDZSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119137976
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220226
3-amino-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 100643144
2-amino-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride
CID 119329831
4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 125132974
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-phenylcyclopropyl)urea
CID 97216512
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111459175
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111459174
6-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119185912

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125148199) is 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](NC(=O)C2(C(=O)O)CC2)[C@H]2CCO[C@H]21.
What is the InChIKey of 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GTEGKMWKKRFJRQ-IWSPIJDZSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2)8(7-3-6-18-9(7)12)14-10(15)13(4-5-13)11(16)17/h7-9H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t7-,8-,9-/m1/s1.
What are the key properties of 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125148199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).