2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate

C12H21N5O4 — CID 167653306

IUPAC2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
SMILESCC(=O)N[C@@H](CCCCNC(=O)OCCN=[N+]=[N-])C(C)=O
InChIInChI=1S/C12H21N5O4/c1-9(18)11(16-10(2)19)5-3-4-6-14-12(20)21-8-7-15-17-13/h11H,3-8H2,1-2H3,(H,14,20)(H,16,19)/t11-/m0/s1
InChIKeyQWUTZQPSDMHJIG-NSHDSACASA-N
MW299.33 g/mol
LogP1.29
Rot. Bonds10

About 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate

2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate (PubChem CID 167653306) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate.

Molecular Properties

Compound Name2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
PubChem CID167653306
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
SMILESCC(=O)N[C@@H](CCCCNC(=O)OCCN=[N+]=[N-])C(C)=O
InChIInChI=1S/C12H21N5O4/c1-9(18)11(16-10(2)19)5-3-4-6-14-12(20)21-8-7-15-17-13/h11H,3-8H2,1-2H3,(H,14,20)(H,16,19)/t11-/m0/s1
InChIKeyQWUTZQPSDMHJIG-NSHDSACASA-N
XLogP1.29
TPSA133.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
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 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate?
The IUPAC name of 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate (CID 167653306) is 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate.
What is the SMILES notation for 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate?
The canonical SMILES for 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate is CC(=O)N[C@@H](CCCCNC(=O)OCCN=[N+]=[N-])C(C)=O.
What is the InChIKey of 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate?
The InChIKey is QWUTZQPSDMHJIG-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N5O4/c1-9(18)11(16-10(2)19)5-3-4-6-14-12(20)21-8-7-15-17-13/h11H,3-8H2,1-2H3,(H,14,20)(H,16,19)/t11-/m0/s1.
What are the key properties of 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate?
2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate has a molecular weight of 299.33 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate is sourced from PubChem (CID 167653306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).