methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate

C20H30N2O6S — CID 122586229

IUPACmethyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate
SMILESCCN(c1ccc(C(CC(=O)OC)C2CC2)cc1[N+](=O)[O-])C1CCS(O)(O)CC1
InChIInChI=1S/C20H30N2O6S/c1-3-21(16-8-10-29(26,27)11-9-16)18-7-6-15(12-19(18)22(24)25)17(14-4-5-14)13-20(23)28-2/h6-7,12,14,16-17,26-27H,3-5,8-11,13H2,1-2H3
InChIKeySQCVCHCBNOTNQB-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.39
Rot. Bonds8

About methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate

methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate (PubChem CID 122586229) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate
PubChem CID122586229
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Namemethyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate
SMILESCCN(c1ccc(C(CC(=O)OC)C2CC2)cc1[N+](=O)[O-])C1CCS(O)(O)CC1
InChIInChI=1S/C20H30N2O6S/c1-3-21(16-8-10-29(26,27)11-9-16)18-7-6-15(12-19(18)22(24)25)17(14-4-5-14)13-20(23)28-2/h6-7,12,14,16-17,26-27H,3-5,8-11,13H2,1-2H3
InChIKeySQCVCHCBNOTNQB-UHFFFAOYSA-N
XLogP4.39
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
CID 122586517
ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate
CID 122587581
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 156632513
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate (CID 122586229) is methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate is CCN(c1ccc(C(CC(=O)OC)C2CC2)cc1[N+](=O)[O-])C1CCS(O)(O)CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate?
The InChIKey is SQCVCHCBNOTNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-3-21(16-8-10-29(26,27)11-9-16)18-7-6-15(12-19(18)22(24)25)17(14-4-5-14)13-20(23)28-2/h6-7,12,14,16-17,26-27H,3-5,8-11,13H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate?
methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate has a molecular weight of 426.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate is sourced from PubChem (CID 122586229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).