(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

C14H17N3O4 — CID 43595987

IUPAC(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C14H17N3O4/c1-16(12-8-15-9-13(12)18)14(19)7-4-10-2-5-11(6-3-10)17(20)21/h2-7,12-13,15,18H,8-9H2,1H3/b7-4+/t12-,13-/m1/s1
InChIKeyZIRKBDVNMMDQIY-SXQWRXASSA-N
MW291.31 g/mol
LogP0.40
Rot. Bonds4

About (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 43595987) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID43595987
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C14H17N3O4/c1-16(12-8-15-9-13(12)18)14(19)7-4-10-2-5-11(6-3-10)17(20)21/h2-7,12-13,15,18H,8-9H2,1H3/b7-4+/t12-,13-/m1/s1
InChIKeyZIRKBDVNMMDQIY-SXQWRXASSA-N
XLogP0.40
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
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

1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 43596808
(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide
CID 82177155
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 43595987) is (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CNC[C@H]1O.
What is the InChIKey of (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ZIRKBDVNMMDQIY-SXQWRXASSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-16(12-8-15-9-13(12)18)14(19)7-4-10-2-5-11(6-3-10)17(20)21/h2-7,12-13,15,18H,8-9H2,1H3/b7-4+/t12-,13-/m1/s1.
What are the key properties of (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 291.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 43595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).