[1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid

C12H23NO3 — CID 66699897

IUPAC[1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CCC(CO)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)12(13-10(15)16)6-4-9(8-14)5-7-12/h9,13-14H,4-8H2,1-3H3,(H,15,16)
InChIKeyBNHUQKAIRQHQBK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.22
Rot. Bonds2

About [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid

[1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid (PubChem CID 66699897) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid
PubChem CID66699897
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CCC(CO)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)12(13-10(15)16)6-4-9(8-14)5-7-12/h9,13-14H,4-8H2,1-3H3,(H,15,16)
InChIKeyBNHUQKAIRQHQBK-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid?
The IUPAC name of [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid (CID 66699897) is [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid is CC(C)(C)C1(NC(=O)O)CCC(CO)CC1.
What is the InChIKey of [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid?
The InChIKey is BNHUQKAIRQHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)12(13-10(15)16)6-4-9(8-14)5-7-12/h9,13-14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid?
[1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid has a molecular weight of 229.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(hydroxymethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 66699897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).