cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C14H21NO4 — CID 166254108

IUPACcis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](C(=O)NC[C@@]23COC[C@@H]2C3)C1
InChIInChI=1S/C14H21NO4/c16-12(9-2-1-3-10(4-9)13(17)18)15-7-14-5-11(14)6-19-8-14/h9-11H,1-8H2,(H,15,16)(H,17,18)/t9-,10+,11+,14+/m1/s1
InChIKeyDGONXKQVNFLEOF-ZHPDPMBESA-N
MW267.32 g/mol
LogP1.03
Rot. Bonds4

About cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 166254108) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID166254108
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namecis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](C(=O)NC[C@@]23COC[C@@H]2C3)C1
InChIInChI=1S/C14H21NO4/c16-12(9-2-1-3-10(4-9)13(17)18)15-7-14-5-11(14)6-19-8-14/h9-11H,1-8H2,(H,15,16)(H,17,18)/t9-,10+,11+,14+/m1/s1
InChIKeyDGONXKQVNFLEOF-ZHPDPMBESA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 103952602
3-(cyclobutylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789913
3-[(1,4-dimethylpiperidin-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 107164990
4-[(1-cyclopropylcyclopropyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114096792
3-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236170
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55235400
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782619
3-(oxolan-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550051
3-(2-methylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63783173
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 166254108) is cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](C(=O)NC[C@@]23COC[C@@H]2C3)C1.
What is the InChIKey of cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DGONXKQVNFLEOF-ZHPDPMBESA-N. The full InChI is InChI=1S/C14H21NO4/c16-12(9-2-1-3-10(4-9)13(17)18)15-7-14-5-11(14)6-19-8-14/h9-11H,1-8H2,(H,15,16)(H,17,18)/t9-,10+,11+,14+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166254108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).