tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate

C24H42N2O6 — CID 102571710

IUPACtert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C=O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C=O
InChIInChI=1S/2C12H21NO3/c2*1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h2*8-10H,4-7H2,1-3H3,(H,13,15)/t2*9-,10-/m10/s1
InChIKeyNZXQOCGTJXGGQQ-KSBPLQDLSA-N
MW454.61 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate (PubChem CID 102571710) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
PubChem CID102571710
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Nametert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C=O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C=O
InChIInChI=1S/2C12H21NO3/c2*1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h2*8-10H,4-7H2,1-3H3,(H,13,15)/t2*9-,10-/m10/s1
InChIKeyNZXQOCGTJXGGQQ-KSBPLQDLSA-N
XLogP4.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
CID 162120338
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
CID 59095027
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate (CID 102571710) is tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C=O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate?
The InChIKey is NZXQOCGTJXGGQQ-KSBPLQDLSA-N. The full InChI is InChI=1S/2C12H21NO3/c2*1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h2*8-10H,4-7H2,1-3H3,(H,13,15)/t2*9-,10-/m10/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate has a molecular weight of 454.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate is sourced from PubChem (CID 102571710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).