[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate

C13H20ClNO3 — CID 173061296

IUPAC[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate
SMILESCC1(C)C[C@@H]1C(=O)NOC(=O)C=CCCCCCl
InChIInChI=1S/C13H20ClNO3/c1-13(2)9-10(13)12(17)15-18-11(16)7-5-3-4-6-8-14/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,15,17)/t10-/m1/s1
InChIKeyADMJDDMQVSIIBU-SNVBAGLBSA-N
MW273.76 g/mol
LogP2.57
Rot. Bonds6

About [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate

[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate (PubChem CID 173061296) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate.

Molecular Properties

Compound Name[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate
PubChem CID173061296
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate
SMILESCC1(C)C[C@@H]1C(=O)NOC(=O)C=CCCCCCl
InChIInChI=1S/C13H20ClNO3/c1-13(2)9-10(13)12(17)15-18-11(16)7-5-3-4-6-8-14/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,15,17)/t10-/m1/s1
InChIKeyADMJDDMQVSIIBU-SNVBAGLBSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate with MolForge

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Related Compounds

ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
CID 67298182
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
2-[(2,2-dimethylcyclopropanecarbonyl)amino]oxyacetic acid
CID 107000421
N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003252
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
CID 90979814
methyl (Z)-14-cyclopropyl-14-hydroxytetradec-2-enoate
CID 11277889
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate
CID 175974369
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate
CID 107925571

Frequently Asked Questions

What is the IUPAC name of [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate?
The IUPAC name of [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate (CID 173061296) is [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate.
What is the SMILES notation for [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate?
The canonical SMILES for [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate is CC1(C)C[C@@H]1C(=O)NOC(=O)C=CCCCCCl.
What is the InChIKey of [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate?
The InChIKey is ADMJDDMQVSIIBU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-13(2)9-10(13)12(17)15-18-11(16)7-5-3-4-6-8-14/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,15,17)/t10-/m1/s1.
What are the key properties of [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate?
[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate has a molecular weight of 273.76 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate is sourced from PubChem (CID 173061296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).