dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate

C12H19NO5 — CID 11859526

IUPACdimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NC(C)=O)[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H19NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h8-10H,4-6H2,1-3H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyNNGFXNLBQKLDLV-UTLUCORTSA-N
MW257.29 g/mol
LogP0.25
Rot. Bonds3

About dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate

dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate (PubChem CID 11859526) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate
PubChem CID11859526
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namedimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NC(C)=O)[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H19NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h8-10H,4-6H2,1-3H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyNNGFXNLBQKLDLV-UTLUCORTSA-N
XLogP0.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamidocyclobutane-1-carboxylate
CID 163622472
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl 3-acetamidocyclopentane-1-carboxylate
CID 67383463
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
dimethyl 2-chlorocyclohexane-1,4-dicarboxylate
CID 66809701
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
trans-(1S,2S)-2-acetamido-N-methylcyclobutane-1-carboxamide
CID 71513961
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate (CID 11859526) is dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate is COC(=O)[C@@H]1CC[C@H](NC(C)=O)[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate?
The InChIKey is NNGFXNLBQKLDLV-UTLUCORTSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h8-10H,4-6H2,1-3H3,(H,13,14)/t8-,9+,10+/m1/s1.
What are the key properties of dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate?
dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11859526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).