tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate

C18H27FN2O3 — CID 146300570

IUPACtert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
SMILESCOCCN1CC(NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)20-16-12-21(8-9-23-4)11-15(16)13-6-5-7-14(19)10-13/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,20,22)/t15-,16?/m0/s1
InChIKeyDXVVCCGGVHQVGV-VYRBHSGPSA-N
MW338.42 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate (PubChem CID 146300570) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
PubChem CID146300570
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
SMILESCOCCN1CC(NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)20-16-12-21(8-9-23-4)11-15(16)13-6-5-7-14(19)10-13/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,20,22)/t15-,16?/m0/s1
InChIKeyDXVVCCGGVHQVGV-VYRBHSGPSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 130276006
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 126818832
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 118128720
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 163703215
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate (CID 146300570) is tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate is COCCN1CC(NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is DXVVCCGGVHQVGV-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)20-16-12-21(8-9-23-4)11-15(16)13-6-5-7-14(19)10-13/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,20,22)/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 338.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146300570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).