(1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide

C19H21FN2O2 — CID 126581172

IUPAC(1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
SMILESC=C(/C=C(\N=C\C)C1CC1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(F)C(=O)NO
InChIInChI=1S/C19H21FN2O2/c1-3-21-15(13-9-10-13)11-12(2)16-17(14-7-5-4-6-8-14)19(16,20)18(23)22-24/h3-8,11,13,16-17,24H,2,9-10H2,1H3,(H,22,23)/b15-11-,21-3+/t16-,17-,19-/m1/s1
InChIKeyDSELGCNKCWMYJX-LOFBYXMSSA-N
MW328.39 g/mol
LogP3.55
Rot. Bonds6

About (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide

(1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide (PubChem CID 126581172) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
PubChem CID126581172
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name(1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
SMILESC=C(/C=C(\N=C\C)C1CC1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(F)C(=O)NO
InChIInChI=1S/C19H21FN2O2/c1-3-21-15(13-9-10-13)11-12(2)16-17(14-7-5-4-6-8-14)19(16,20)18(23)22-24/h3-8,11,13,16-17,24H,2,9-10H2,1H3,(H,22,23)/b15-11-,21-3+/t16-,17-,19-/m1/s1
InChIKeyDSELGCNKCWMYJX-LOFBYXMSSA-N
XLogP3.55
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

2-(2-cyclopropyl-4-pyridinyl)-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
CID 118237243
2-(6-cyclopropylpyridazin-4-yl)-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
CID 123876431
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
(1R,2R,3R)-1-fluoro-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide
CID 90071089
(1R,2R,3R)-1-fluoro-N-hydroxy-2-[4-(4-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 118245774
cis-(1R,3S)-2,2-difluoro-3-phenylcyclopropane-1-carboxylic acid
CID 95241079
N-[(Z)-1-phenylethylideneamino]cyclopropanecarboxamide
CID 5420065
(2,2-difluoro-3-phenylcyclopropyl)-phenylmethanone
CID 11128981
trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide
CID 90209345
methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate
CID 134970714
1-N,4-N-bis[(Z)-(2-hydroxyphenyl)methylideneamino]cyclohexane-1,4-dicarboxamide
CID 135977022
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide (CID 126581172) is (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide is C=C(/C=C(\N=C\C)C1CC1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(F)C(=O)NO.
What is the InChIKey of (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
The InChIKey is DSELGCNKCWMYJX-LOFBYXMSSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-3-21-15(13-9-10-13)11-12(2)16-17(14-7-5-4-6-8-14)19(16,20)18(23)22-24/h3-8,11,13,16-17,24H,2,9-10H2,1H3,(H,22,23)/b15-11-,21-3+/t16-,17-,19-/m1/s1.
What are the key properties of (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
(1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-[(3Z)-4-cyclopropyl-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 126581172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).