tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid

C14H23NO4 — CID 57309621

IUPACtert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid
SMILESCOC(=O)C1C[C@H](C)C=C[C@@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H23NO4/c1-9-6-7-11(10(8-9)12(16)19-5)15(13(17)18)14(2,3)4/h6-7,9-11H,8H2,1-5H3,(H,17,18)/t9-,10?,11+/m1/s1
InChIKeySQYBFYSPCLRYFF-FBKFWFMHSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid

tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid (PubChem CID 57309621) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid
PubChem CID57309621
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid
SMILESCOC(=O)C1C[C@H](C)C=C[C@@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H23NO4/c1-9-6-7-11(10(8-9)12(16)19-5)15(13(17)18)14(2,3)4/h6-7,9-11H,8H2,1-5H3,(H,17,18)/t9-,10?,11+/m1/s1
InChIKeySQYBFYSPCLRYFF-FBKFWFMHSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid (CID 57309621) is tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid is COC(=O)C1C[C@H](C)C=C[C@@H]1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid?
The InChIKey is SQYBFYSPCLRYFF-FBKFWFMHSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-6-7-11(10(8-9)12(16)19-5)15(13(17)18)14(2,3)4/h6-7,9-11H,8H2,1-5H3,(H,17,18)/t9-,10?,11+/m1/s1.
What are the key properties of tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid?
tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid has a molecular weight of 269.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid is sourced from PubChem (CID 57309621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).