cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate

C19H25N2O5- — CID 11898304

IUPACcis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C19H26N2O5/c1-12(2)13-7-9-14(10-8-13)26-11-17(22)20-21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t15-,16+/m1/s1
InChIKeyWXDFVVZDHCGEJM-CVEARBPZSA-M
MW361.42 g/mol
LogP0.89
Rot. Bonds6

About cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 11898304) has the molecular formula C19H25N2O5- and a molecular weight of 361.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID11898304
Molecular FormulaC19H25N2O5-
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Namecis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C19H26N2O5/c1-12(2)13-7-9-14(10-8-13)26-11-17(22)20-21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t15-,16+/m1/s1
InChIKeyWXDFVVZDHCGEJM-CVEARBPZSA-M
XLogP0.89
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 17369998
2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 4064316
2-(4-propan-2-ylphenoxy)-N-[(1S,2R)-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 27870934
N-(cyclohexylcarbamoyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 7707104
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
1-N',9-N'-bis[2-(4-propan-2-ylphenoxy)acetyl]nonanedihydrazide
CID 4506492
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
2-(4-propan-2-ylphenoxy)acetohydrazide
CID 968935
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 2210337
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036
3-phenoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 19168024

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate (CID 11898304) is cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate is CC(C)c1ccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is WXDFVVZDHCGEJM-CVEARBPZSA-M. The full InChI is InChI=1S/C19H26N2O5/c1-12(2)13-7-9-14(10-8-13)26-11-17(22)20-21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11898304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).