(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H21NO4 — CID 104962477

IUPAC(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(COC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-3-9(8-18-2)14-12(15)10-6-4-5-7-11(10)13(16)17/h4-5,9-11H,3,6-8H2,1-2H3,(H,14,15)(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyDGQSYDWTDCPNHO-ZOCYIJKUSA-N
MW255.31 g/mol
LogP1.19
Rot. Bonds6

About (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962477) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962477
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(COC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-3-9(8-18-2)14-12(15)10-6-4-5-7-11(10)13(16)17/h4-5,9-11H,3,6-8H2,1-2H3,(H,14,15)(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyDGQSYDWTDCPNHO-ZOCYIJKUSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962371
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
3-(1-methoxybutan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550803
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106223888
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962121
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
cis-(1S,2R)-2-[(4-hydroxy-1-methoxybutan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 106155429
2-(1-methoxybutan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64817719
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82707131

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962477) is (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCC(COC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DGQSYDWTDCPNHO-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-9(8-18-2)14-12(15)10-6-4-5-7-11(10)13(16)17/h4-5,9-11H,3,6-8H2,1-2H3,(H,14,15)(H,16,17)/t9?,10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).