(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid

C14H23NO4 — CID 17039484

IUPAC(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC/C=C\CC[C@H]1C(=O)O
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,15,18)(H,16,17)/b5-4-/t10-,11+/m1/s1
InChIKeyGYKQFUNUXXJHMV-KWKBKKAHSA-N
MW269.34 g/mol
LogP2.71
Rot. Bonds2

About (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid

(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid (PubChem CID 17039484) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
PubChem CID17039484
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC/C=C\CC[C@H]1C(=O)O
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,15,18)(H,16,17)/b5-4-/t10-,11+/m1/s1
InChIKeyGYKQFUNUXXJHMV-KWKBKKAHSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.71
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

tert-butyl N-[(1R,4E,8S)-8-(methylamino)cyclooct-4-en-1-yl]carbamate
CID 118458941
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
(1S,2R,4S,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 59710782
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate
CID 101472499

Frequently Asked Questions

What is the IUPAC name of (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid (CID 17039484) is (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC/C=C\CC[C@H]1C(=O)O.
What is the InChIKey of (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid?
The InChIKey is GYKQFUNUXXJHMV-KWKBKKAHSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,15,18)(H,16,17)/b5-4-/t10-,11+/m1/s1.
What are the key properties of (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid?
(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 17039484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).