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

C12H20NO3- — CID 131731663

IUPACN-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])[C@H]1CCCC[C@H]1C=O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13(11(15)16)10-7-5-4-6-9(10)8-14/h8-10H,4-7H2,1-3H3,(H,15,16)/p-1/t9-,10-/m0/s1
InChIKeyNELLMPUYVBOJGE-UWVGGRQHSA-M
MW226.30 g/mol
LogP1.19
Rot. Bonds2

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

N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate (PubChem CID 131731663) has the molecular formula C12H20NO3- and a molecular weight of 226.30 g/mol. Its IUPAC name is N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate
PubChem CID131731663
Molecular FormulaC12H20NO3-
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC NameN-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])[C@H]1CCCC[C@H]1C=O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13(11(15)16)10-7-5-4-6-9(10)8-14/h8-10H,4-7H2,1-3H3,(H,15,16)/p-1/t9-,10-/m0/s1
InChIKeyNELLMPUYVBOJGE-UWVGGRQHSA-M
XLogP1.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate?
The IUPAC name of N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate (CID 131731663) is N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate is CC(C)(C)N(C(=O)[O-])[C@H]1CCCC[C@H]1C=O.
What is the InChIKey of N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate?
The InChIKey is NELLMPUYVBOJGE-UWVGGRQHSA-M. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)13(11(15)16)10-7-5-4-6-9(10)8-14/h8-10H,4-7H2,1-3H3,(H,15,16)/p-1/t9-,10-/m0/s1.
What are the key properties of N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate?
N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate has a molecular weight of 226.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(1S,2R)-2-formylcyclohexyl]carbamate is sourced from PubChem (CID 131731663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).