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

C13H23NO3 — CID 87517913

IUPACtert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC[C@H]1C=O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-8-6-4-5-7-10(11)9-15/h9-11H,4-8H2,1-3H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyMJXWXYLRAYWJGA-QWRGUYRKSA-N
MW241.33 g/mol
LogP2.66
Rot. Bonds2

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

tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate (PubChem CID 87517913) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
PubChem CID87517913
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC[C@H]1C=O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-8-6-4-5-7-10(11)9-15/h9-11H,4-8H2,1-3H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyMJXWXYLRAYWJGA-QWRGUYRKSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
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
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
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-[(1S,2S)-2-(cyclohexylamino)cyclohexyl]carbamate
CID 129409949
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate (CID 87517913) is tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate?
The InChIKey is MJXWXYLRAYWJGA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-8-6-4-5-7-10(11)9-15/h9-11H,4-8H2,1-3H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate?
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate is sourced from PubChem (CID 87517913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).