[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C20H26N2O5 — CID 11917662

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CCC[C@@H]1C
InChIInChI=1S/C20H26N2O5/c1-13-5-4-6-18(14(13)2)21-20(24)15(3)27-19(23)12-9-16-7-10-17(11-8-16)22(25)26/h7-15,18H,4-6H2,1-3H3,(H,21,24)/b12-9+/t13-,14+,15+,18-/m0/s1
InChIKeyOUMNDQBFOJEUNK-AHSNKUKCSA-N
MW374.44 g/mol
LogP3.48
Rot. Bonds6

About [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 11917662) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID11917662
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CCC[C@@H]1C
InChIInChI=1S/C20H26N2O5/c1-13-5-4-6-18(14(13)2)21-20(24)15(3)27-19(23)12-9-16-7-10-17(11-8-16)22(25)26/h7-15,18H,4-6H2,1-3H3,(H,21,24)/b12-9+/t13-,14+,15+,18-/m0/s1
InChIKeyOUMNDQBFOJEUNK-AHSNKUKCSA-N
XLogP3.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.48
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

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868015
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 11917656
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996792
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 11917647
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11919396
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 11934487
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852611

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 11917662) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is C[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is OUMNDQBFOJEUNK-AHSNKUKCSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13-5-4-6-18(14(13)2)21-20(24)15(3)27-19(23)12-9-16-7-10-17(11-8-16)22(25)26/h7-15,18H,4-6H2,1-3H3,(H,21,24)/b12-9+/t13-,14+,15+,18-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 11917662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).