[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid

C12H25NO3 — CID 175357613

IUPAC[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid
SMILESCOC[C@@H](CC(C)(C)NC(=O)O)C(C)(C)C
InChIInChI=1S/C12H25NO3/c1-11(2,3)9(8-16-6)7-12(4,5)13-10(14)15/h9,13H,7-8H2,1-6H3,(H,14,15)/t9-/m1/s1
InChIKeyVFRVWKXEXWAIKT-SECBINFHSA-N
MW231.34 g/mol
LogP2.73
Rot. Bonds5

About [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid

[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid (PubChem CID 175357613) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid
PubChem CID175357613
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid
SMILESCOC[C@@H](CC(C)(C)NC(=O)O)C(C)(C)C
InChIInChI=1S/C12H25NO3/c1-11(2,3)9(8-16-6)7-12(4,5)13-10(14)15/h9,13H,7-8H2,1-6H3,(H,14,15)/t9-/m1/s1
InChIKeyVFRVWKXEXWAIKT-SECBINFHSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid (CID 175357613) is [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid is COC[C@@H](CC(C)(C)NC(=O)O)C(C)(C)C.
What is the InChIKey of [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid?
The InChIKey is VFRVWKXEXWAIKT-SECBINFHSA-N. The full InChI is InChI=1S/C12H25NO3/c1-11(2,3)9(8-16-6)7-12(4,5)13-10(14)15/h9,13H,7-8H2,1-6H3,(H,14,15)/t9-/m1/s1.
What are the key properties of [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid?
[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid has a molecular weight of 231.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid is sourced from PubChem (CID 175357613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).