methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate

C19H27FN2O4 — CID 122587326

IUPACmethyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CCC[C@H]2C(C)(C)F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27FN2O4/c1-5-13(12-18(23)26-4)14-8-9-15(16(11-14)22(24)25)21-10-6-7-17(21)19(2,3)20/h8-9,11,13,17H,5-7,10,12H2,1-4H3/t13?,17-/m0/s1
InChIKeyIWHNJESBBAYBAY-RUINGEJQSA-N
MW366.43 g/mol
LogP4.37
Rot. Bonds7

About methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate

methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate (PubChem CID 122587326) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
PubChem CID122587326
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Namemethyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CCC[C@H]2C(C)(C)F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27FN2O4/c1-5-13(12-18(23)26-4)14-8-9-15(16(11-14)22(24)25)21-10-6-7-17(21)19(2,3)20/h8-9,11,13,17H,5-7,10,12H2,1-4H3/t13?,17-/m0/s1
InChIKeyIWHNJESBBAYBAY-RUINGEJQSA-N
XLogP4.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
CID 122587601
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587636
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586761
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586071
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586069
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
tert-butyl (1S,4S)-5-[4-(1,4-dimethoxy-4-oxobutan-2-yl)-2-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 140744553
3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122587144
3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586535
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate?
The IUPAC name of methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate (CID 122587326) is methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate.
What is the SMILES notation for methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate?
The canonical SMILES for methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N2CCC[C@H]2C(C)(C)F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate?
The InChIKey is IWHNJESBBAYBAY-RUINGEJQSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-5-13(12-18(23)26-4)14-8-9-15(16(11-14)22(24)25)21-10-6-7-17(21)19(2,3)20/h8-9,11,13,17H,5-7,10,12H2,1-4H3/t13?,17-/m0/s1.
What are the key properties of methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate?
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate has a molecular weight of 366.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate is sourced from PubChem (CID 122587326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).