ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate

C15H24ClNO3 — CID 67298182

IUPACethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
SMILESCCOC(=O)/C(=C\CCCCCl)NC(=O)[C@H]1CC1(C)C
InChIInChI=1S/C15H24ClNO3/c1-4-20-14(19)12(8-6-5-7-9-16)17-13(18)11-10-15(11,2)3/h8,11H,4-7,9-10H2,1-3H3,(H,17,18)/b12-8+/t11-/m1/s1
InChIKeyNMWDFGOLTYRZMD-OYGDSYQHSA-N
MW301.81 g/mol
LogP3.00
Rot. Bonds8

About ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate

ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate (PubChem CID 67298182) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
PubChem CID67298182
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Nameethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
SMILESCCOC(=O)/C(=C\CCCCCl)NC(=O)[C@H]1CC1(C)C
InChIInChI=1S/C15H24ClNO3/c1-4-20-14(19)12(8-6-5-7-9-16)17-13(18)11-10-15(11,2)3/h8,11H,4-7,9-10H2,1-3H3,(H,17,18)/b12-8+/t11-/m1/s1
InChIKeyNMWDFGOLTYRZMD-OYGDSYQHSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.00
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'}

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Related Compounds

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
CID 23697009
diethyl 2-(5-chloropentylidene)propanedioate
CID 15632904
[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino] 7-chlorohept-2-enoate
CID 173061296
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
CID 57285940
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
CID 139025887
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
CID 67919647
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
CID 88509511
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
CID 54023373
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-[methyl-(N'-methylcarbamimidoyl)amino]oct-2-enoic acid
CID 54475219

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate (CID 67298182) is ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate is CCOC(=O)/C(=C\CCCCCl)NC(=O)[C@H]1CC1(C)C.
What is the InChIKey of ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
The InChIKey is NMWDFGOLTYRZMD-OYGDSYQHSA-N. The full InChI is InChI=1S/C15H24ClNO3/c1-4-20-14(19)12(8-6-5-7-9-16)17-13(18)11-10-15(11,2)3/h8,11H,4-7,9-10H2,1-3H3,(H,17,18)/b12-8+/t11-/m1/s1.
What are the key properties of ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate has a molecular weight of 301.81 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate is sourced from PubChem (CID 67298182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).