methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate

C16H20N2O5 — CID 95690016

IUPACmethyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-23-16(20)9-7-11-6-8-12(14(10-11)18(21)22)17-13-4-2-3-5-15(13)19/h6-10,13,15,17,19H,2-5H2,1H3/b9-7+/t13-,15-/m0/s1
InChIKeyMZXRJDMJJBHEJO-VYPOOZAYSA-N
MW320.35 g/mol
LogP2.50
Rot. Bonds5

About methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate (PubChem CID 95690016) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
PubChem CID95690016
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-23-16(20)9-7-11-6-8-12(14(10-11)18(21)22)17-13-4-2-3-5-15(13)19/h6-10,13,15,17,19H,2-5H2,1H3/b9-7+/t13-,15-/m0/s1
InChIKeyMZXRJDMJJBHEJO-VYPOOZAYSA-N
XLogP2.50
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate (CID 95690016) is methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is MZXRJDMJJBHEJO-VYPOOZAYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-23-16(20)9-7-11-6-8-12(14(10-11)18(21)22)17-13-4-2-3-5-15(13)19/h6-10,13,15,17,19H,2-5H2,1H3/b9-7+/t13-,15-/m0/s1.
What are the key properties of methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 95690016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).