(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C14H23NO4 — CID 10890909

IUPAC(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@H]1C=C(C(=O)O)CC[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO4/c1-4-11(5-2)19-13-8-10(14(17)18)6-7-12(13)15-9(3)16/h8,11-13H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t12-,13+/m1/s1
InChIKeyYPWGWFZBBVDQNM-OLZOCXBDSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds6

About (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 10890909) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID10890909
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@H]1C=C(C(=O)O)CC[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO4/c1-4-11(5-2)19-13-8-10(14(17)18)6-7-12(13)15-9(3)16/h8,11-13H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t12-,13+/m1/s1
InChIKeyYPWGWFZBBVDQNM-OLZOCXBDSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90671618
5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 22328043
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid
CID 162670902

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 10890909) is (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@H]1C=C(C(=O)O)CC[C@H]1NC(C)=O.
What is the InChIKey of (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is YPWGWFZBBVDQNM-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-11(5-2)19-13-8-10(14(17)18)6-7-12(13)15-9(3)16/h8,11-13H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 10890909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).