tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate

C13H23NO4 — CID 170212604

IUPACtert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@](C)(O)CC1C=O
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-10-5-6-13(4,17)7-9(10)8-15/h8-10,17H,5-7H2,1-4H3,(H,14,16)/t9?,10-,13+/m0/s1
InChIKeyFTKXMOOLPCFMMZ-QQIFVLEESA-N
MW257.33 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate

tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate (PubChem CID 170212604) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate
PubChem CID170212604
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@](C)(O)CC1C=O
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-10-5-6-13(4,17)7-9(10)8-15/h8-10,17H,5-7H2,1-4H3,(H,14,16)/t9?,10-,13+/m0/s1
InChIKeyFTKXMOOLPCFMMZ-QQIFVLEESA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
CID 59095027
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157077703
methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 102054686
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-(4-formyl-1,1-dioxothiazinan-5-yl)carbamate
CID 21362532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate (CID 170212604) is tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@](C)(O)CC1C=O.
What is the InChIKey of tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate?
The InChIKey is FTKXMOOLPCFMMZ-QQIFVLEESA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-10-5-6-13(4,17)7-9(10)8-15/h8-10,17H,5-7H2,1-4H3,(H,14,16)/t9?,10-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate?
tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate is sourced from PubChem (CID 170212604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).