[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate

C20H27NO5 — CID 11961806

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H27NO5/c1-12(2)17-9-8-13(3)10-18(17)26-20(23)14(4)19(22)15-6-5-7-16(11-15)21(24)25/h5-7,11-13,17-19,22H,4,8-10H2,1-3H3/t13-,17+,18-,19+/m0/s1
InChIKeyUNSAVBPEYIOWKX-NUDXDXSLSA-N
MW361.44 g/mol
LogP4.19
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (PubChem CID 11961806) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
PubChem CID11961806
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H27NO5/c1-12(2)17-9-8-13(3)10-18(17)26-20(23)14(4)19(22)15-6-5-7-16(11-15)21(24)25/h5-7,11-13,17-19,22H,4,8-10H2,1-3H3/t13-,17+,18-,19+/m0/s1
InChIKeyUNSAVBPEYIOWKX-NUDXDXSLSA-N
XLogP4.19
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388366
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9343598
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate
CID 94196506
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
CID 102316941
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-aminophenyl)-2-methoxyacetate
CID 174669057
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (CID 11961806) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is UNSAVBPEYIOWKX-NUDXDXSLSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12(2)17-9-8-13(3)10-18(17)26-20(23)14(4)19(22)15-6-5-7-16(11-15)21(24)25/h5-7,11-13,17-19,22H,4,8-10H2,1-3H3/t13-,17+,18-,19+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11961806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).