1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid

C11H20N4O3 — CID 106873196

IUPAC1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCCC(NCCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C11H20N4O3/c1-18-9-4-2-5-11(8-9,10(16)17)13-6-3-7-14-15-12/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyPCOODBQBSUGPGF-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.69
Rot. Bonds7

About 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid

1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid (PubChem CID 106873196) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid
PubChem CID106873196
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCCC(NCCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C11H20N4O3/c1-18-9-4-2-5-11(8-9,10(16)17)13-6-3-7-14-15-12/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyPCOODBQBSUGPGF-UHFFFAOYSA-N
XLogP1.69
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
CID 106822798
1-(cyclopropylmethylamino)-3-methoxycyclohexane-1-carboxylic acid
CID 106873087
1-[2-(diethylamino)ethylamino]-3-methoxycyclohexane-1-carboxylic acid
CID 106873019
methyl 1-(3-azidopropylamino)cyclopropane-1-carboxylate
CID 103439553
1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449457
4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid
CID 66191072
1-(3-azidopropylamino)-4-methylcycloheptane-1-carboxamide
CID 66164955
1-(3-azidopropylamino)-2-methylcyclohexane-1-carboxylic acid
CID 66190289
1-(2-azidoethylamino)cyclopentane-1-carboxylic acid
CID 66189809
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxamide
CID 106822803
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid (CID 106873196) is 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid is COC1CCCC(NCCCN=[N+]=[N-])(C(=O)O)C1.
What is the InChIKey of 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid?
The InChIKey is PCOODBQBSUGPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-18-9-4-2-5-11(8-9,10(16)17)13-6-3-7-14-15-12/h9,13H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid?
1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106873196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).