[(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid

C8H16N2O3 — CID 155145551

IUPAC[(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid
SMILESC[C@]1(O)CCCNC[C@H]1NC(=O)O
InChIInChI=1S/C8H16N2O3/c1-8(13)3-2-4-9-5-6(8)10-7(11)12/h6,9-10,13H,2-5H2,1H3,(H,11,12)/t6-,8+/m1/s1
InChIKeyIXKLJXSBXIYMOV-SVRRBLITSA-N
MW188.23 g/mol
LogP-0.24
Rot. Bonds1

About [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid

[(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid (PubChem CID 155145551) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid
PubChem CID155145551
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name[(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid
SMILESC[C@]1(O)CCCNC[C@H]1NC(=O)O
InChIInChI=1S/C8H16N2O3/c1-8(13)3-2-4-9-5-6(8)10-7(11)12/h6,9-10,13H,2-5H2,1H3,(H,11,12)/t6-,8+/m1/s1
InChIKeyIXKLJXSBXIYMOV-SVRRBLITSA-N
XLogP-0.24
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid (CID 155145551) is [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid is C[C@]1(O)CCCNC[C@H]1NC(=O)O.
What is the InChIKey of [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid?
The InChIKey is IXKLJXSBXIYMOV-SVRRBLITSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-8(13)3-2-4-9-5-6(8)10-7(11)12/h6,9-10,13H,2-5H2,1H3,(H,11,12)/t6-,8+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid?
[(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid has a molecular weight of 188.23 g/mol, XLogP of -0.24, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-4-methylazepan-3-yl]carbamic acid is sourced from PubChem (CID 155145551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).