tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

C18H25FN2O4 — CID 175247381

IUPACtert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)C1
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(24)20-15(10-12-4-6-13(19)7-5-12)16(23)21-9-8-14(22)11-21/h4-7,14-15,22H,8-11H2,1-3H3,(H,20,24)/t14?,15-/m0/s1
InChIKeyQWYIDHJMNFKZQY-LOACHALJSA-N
MW352.41 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 175247381) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID175247381
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)C1
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(24)20-15(10-12-4-6-13(19)7-5-12)16(23)21-9-8-14(22)11-21/h4-7,14-15,22H,8-11H2,1-3H3,(H,20,24)/t14?,15-/m0/s1
InChIKeyQWYIDHJMNFKZQY-LOACHALJSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-imidazo[1,2-a]pyrimidin-5-ylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 125011194
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 175247381) is tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)C1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QWYIDHJMNFKZQY-LOACHALJSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(24)20-15(10-12-4-6-13(19)7-5-12)16(23)21-9-8-14(22)11-21/h4-7,14-15,22H,8-11H2,1-3H3,(H,20,24)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 352.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175247381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).