tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid

C12H20N2O2 — CID 67278135

IUPACtert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCC[C@@H](C#N)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)14(11(15)16)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyMRWAMPCXSWAVDM-NXEZZACHSA-N
MW224.30 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid

tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid (PubChem CID 67278135) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid
PubChem CID67278135
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCC[C@@H](C#N)C1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)14(11(15)16)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyMRWAMPCXSWAVDM-NXEZZACHSA-N
XLogP2.85
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid (CID 67278135) is tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCC[C@@H](C#N)C1.
What is the InChIKey of tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid?
The InChIKey is MRWAMPCXSWAVDM-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)14(11(15)16)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid?
tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid has a molecular weight of 224.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid is sourced from PubChem (CID 67278135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).