tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate

C24H27F3N2O4 — CID 144504426

IUPACtert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H27F3N2O4/c1-23(2,3)33-22(31)28-18-11-12-29(14-18)21(30)19-13-16(7-10-20(19)32-4)15-5-8-17(9-6-15)24(25,26)27/h5-10,13,18H,11-12,14H2,1-4H3,(H,28,31)/t18-/m1/s1
InChIKeyUYZKNPRUGJLXBH-GOSISDBHSA-N
MW464.48 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate (PubChem CID 144504426) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate
PubChem CID144504426
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Nametert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H27F3N2O4/c1-23(2,3)33-22(31)28-18-11-12-29(14-18)21(30)19-13-16(7-10-20(19)32-4)15-5-8-17(9-6-15)24(25,26)27/h5-10,13,18H,11-12,14H2,1-4H3,(H,28,31)/t18-/m1/s1
InChIKeyUYZKNPRUGJLXBH-GOSISDBHSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
CID 171905736
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
CID 86896807
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71634241
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
2-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549263
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate (CID 144504426) is tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate is COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UYZKNPRUGJLXBH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-23(2,3)33-22(31)28-18-11-12-29(14-18)21(30)19-13-16(7-10-20(19)32-4)15-5-8-17(9-6-15)24(25,26)27/h5-10,13,18H,11-12,14H2,1-4H3,(H,28,31)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 464.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144504426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).