(3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C19H25F3N2O2 — CID 45270115

IUPAC(3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O2/c20-16-9-18(22)17(21)7-13(16)6-14(23)8-19(25)24-5-1-2-15(24)11-26-10-12-3-4-12/h7,9,12,14-15H,1-6,8,10-11,23H2/t14-,15+/m1/s1
InChIKeyCTPYPSLBYQWSTO-CABCVRRESA-N
MW370.42 g/mol
LogP2.78
Rot. Bonds8

About (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45270115) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45270115
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O2/c20-16-9-18(22)17(21)7-13(16)6-14(23)8-19(25)24-5-1-2-15(24)11-26-10-12-3-4-12/h7,9,12,14-15H,1-6,8,10-11,23H2/t14-,15+/m1/s1
InChIKeyCTPYPSLBYQWSTO-CABCVRRESA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45270115) is (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is CTPYPSLBYQWSTO-CABCVRRESA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-16-9-18(22)17(21)7-13(16)6-14(23)8-19(25)24-5-1-2-15(24)11-26-10-12-3-4-12/h7,9,12,14-15H,1-6,8,10-11,23H2/t14-,15+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 370.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45270115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).