(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one

C14H16FN3O3 — CID 124884451

IUPAC(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CNc2cccc(F)c2[N+](=O)[O-])CN1C1CC1
InChIInChI=1S/C14H16FN3O3/c15-11-2-1-3-12(14(11)18(20)21)16-7-9-6-13(19)17(8-9)10-4-5-10/h1-3,9-10,16H,4-8H2/t9-/m0/s1
InChIKeySRUPWKMSNPMJDS-VIFPVBQESA-N
MW293.30 g/mol
LogP2.16
Rot. Bonds5

About (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one

(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one (PubChem CID 124884451) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one
PubChem CID124884451
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CNc2cccc(F)c2[N+](=O)[O-])CN1C1CC1
InChIInChI=1S/C14H16FN3O3/c15-11-2-1-3-12(14(11)18(20)21)16-7-9-6-13(19)17(8-9)10-4-5-10/h1-3,9-10,16H,4-8H2/t9-/m0/s1
InChIKeySRUPWKMSNPMJDS-VIFPVBQESA-N
XLogP2.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one
CID 91661014
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-fluorophenyl)propanamide
CID 110719906
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-2-nitroaniline
CID 91650465
1-cyclopropyl-4-[[(3,4-difluorophenyl)methylamino]methyl]pyrrolidin-2-one
CID 154746765
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]pyridine-3-carboxamide
CID 131890985
3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 63629259
N,3-difluoro-2-nitroaniline
CID 87619715

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one (CID 124884451) is (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one is O=C1C[C@@H](CNc2cccc(F)c2[N+](=O)[O-])CN1C1CC1.
What is the InChIKey of (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one?
The InChIKey is SRUPWKMSNPMJDS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16FN3O3/c15-11-2-1-3-12(14(11)18(20)21)16-7-9-6-13(19)17(8-9)10-4-5-10/h1-3,9-10,16H,4-8H2/t9-/m0/s1.
What are the key properties of (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one?
(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one has a molecular weight of 293.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 124884451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).