methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate

C14H27N5O2 — CID 66189522

IUPACmethyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCCN(C(C)C)CC1
InChIInChI=1S/C14H27N5O2/c1-12(2)19-10-4-6-14(7-11-19,13(20)21-3)16-8-5-9-17-18-15/h12,16H,4-11H2,1-3H3
InChIKeyBGGZJBGPVRUCDX-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.08
Rot. Bonds7

About methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate

methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate (PubChem CID 66189522) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate
PubChem CID66189522
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC Namemethyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCCN(C(C)C)CC1
InChIInChI=1S/C14H27N5O2/c1-12(2)19-10-4-6-14(7-11-19,13(20)21-3)16-8-5-9-17-18-15/h12,16H,4-11H2,1-3H3
InChIKeyBGGZJBGPVRUCDX-UHFFFAOYSA-N
XLogP2.08
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate?
The IUPAC name of methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate (CID 66189522) is methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate.
What is the SMILES notation for methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate?
The canonical SMILES for methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate is COC(=O)C1(NCCCN=[N+]=[N-])CCCN(C(C)C)CC1.
What is the InChIKey of methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate?
The InChIKey is BGGZJBGPVRUCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2/c1-12(2)19-10-4-6-14(7-11-19,13(20)21-3)16-8-5-9-17-18-15/h12,16H,4-11H2,1-3H3.
What are the key properties of methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate?
methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azidopropylamino)-1-propan-2-ylazepane-4-carboxylate is sourced from PubChem (CID 66189522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).