(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid

C14H23NO4 — CID 95897971

IUPAC(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C=CCCCC[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/h7,9-11H,4-6,8H2,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKeyKBUBKNUGPFWFJQ-WDEREUQCSA-N
MW269.34 g/mol
LogP2.71
Rot. Bonds2

About (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid

(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid (PubChem CID 95897971) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
PubChem CID95897971
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C=CCCCC[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/h7,9-11H,4-6,8H2,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKeyKBUBKNUGPFWFJQ-WDEREUQCSA-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,8R)-8-formylcyclooct-2-en-1-yl]carbamate
CID 98106498
tert-butyl N-[(1R,2E,8R)-8-aminocyclooct-2-en-1-yl]carbamate
CID 118459009
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
(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-[(1R,3E)-2-aminocyclooct-3-en-1-yl]carbamate
CID 118458947
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
CID 17039484
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid (CID 95897971) is (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C=CCCCC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid?
The InChIKey is KBUBKNUGPFWFJQ-WDEREUQCSA-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/h7,9-11H,4-6,8H2,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid?
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-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 (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid is sourced from PubChem (CID 95897971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).