cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate

C18H29NO4 — CID 7307937

IUPACcis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESCCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\C(C)(C)C
InChIInChI=1S/C18H29NO4/c1-8-9-12(20)13-11(19-17(2,3)4)10-18(5,6)14(15(13)21)16(22)23-7/h13-14H,8-10H2,1-7H3/b19-11+/t13-,14-/m0/s1
InChIKeyNNJZLIKONRFAPG-FKWQJMJJSA-N
MW323.43 g/mol
LogP3.00
Rot. Bonds4

About cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate

cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate (PubChem CID 7307937) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
PubChem CID7307937
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namecis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESCCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\C(C)(C)C
InChIInChI=1S/C18H29NO4/c1-8-9-12(20)13-11(19-17(2,3)4)10-18(5,6)14(15(13)21)16(22)23-7/h13-14H,8-10H2,1-7H3/b19-11+/t13-,14-/m0/s1
InChIKeyNNJZLIKONRFAPG-FKWQJMJJSA-N
XLogP3.00
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
cis-methyl (1S,5S)-5-butanoyl-4-[(2R)-1-hydroxybutan-2-yl]imino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307934
6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 7426928
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
methyl 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate
CID 2834777
methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
CID 7335067
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate
CID 98389767
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate (CID 7307937) is cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate is CCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\C(C)(C)C.
What is the InChIKey of cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is NNJZLIKONRFAPG-FKWQJMJJSA-N. The full InChI is InChI=1S/C18H29NO4/c1-8-9-12(20)13-11(19-17(2,3)4)10-18(5,6)14(15(13)21)16(22)23-7/h13-14H,8-10H2,1-7H3/b19-11+/t13-,14-/m0/s1.
What are the key properties of cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 7307937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).