amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid

C11H23N3O2 — CID 174716207

IUPACamino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid
SMILESCC(C)C(C1CCCCNC1)N(N)C(=O)O
InChIInChI=1S/C11H23N3O2/c1-8(2)10(14(12)11(15)16)9-5-3-4-6-13-7-9/h8-10,13H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyJWEHQVBNDMFMJI-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.25
Rot. Bonds3

About amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid

amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid (PubChem CID 174716207) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Nameamino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid
PubChem CID174716207
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nameamino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid
SMILESCC(C)C(C1CCCCNC1)N(N)C(=O)O
InChIInChI=1S/C11H23N3O2/c1-8(2)10(14(12)11(15)16)9-5-3-4-6-13-7-9/h8-10,13H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyJWEHQVBNDMFMJI-UHFFFAOYSA-N
XLogP1.25
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-piperidin-3-ylbutanoate
CID 83880549
tert-butyl N-ethyl-N-(2-methyl-1-piperidin-3-ylpropyl)carbamate
CID 50987936
3-piperidin-3-ylbutanoic acid
CID 71691534
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
[(3R)-piperidin-3-yl]-propan-2-ylcarbamic acid
CID 66860335
piperidin-3-yl(propan-2-yl)carbamic acid
CID 68784521
1-amino-1-piperidin-3-ylpropan-2-one
CID 129030594
2-methylpropanoic acid;pyrrolidine
CID 159831981
N-(1-piperidin-3-ylethyl)cyclopentanecarboxamide
CID 43523140
methyl 3-oxo-2-piperidin-3-ylbutanoate
CID 67652399
piperidin-3-yl 2-methylpropanoate
CID 53409773
2-(1-piperidin-3-ylethylsulfamoyl)propanoic acid
CID 62047248

Frequently Asked Questions

What is the IUPAC name of amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid?
The IUPAC name of amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid (CID 174716207) is amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid.
What is the SMILES notation for amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid?
The canonical SMILES for amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid is CC(C)C(C1CCCCNC1)N(N)C(=O)O.
What is the InChIKey of amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid?
The InChIKey is JWEHQVBNDMFMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-8(2)10(14(12)11(15)16)9-5-3-4-6-13-7-9/h8-10,13H,3-7,12H2,1-2H3,(H,15,16).
What are the key properties of amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid?
amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid has a molecular weight of 229.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[1-(azepan-3-yl)-2-methylpropyl]carbamic acid is sourced from PubChem (CID 174716207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).