[(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate

C19H25N3O3 — CID 139928761

IUPAC[(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate
SMILESCC[C@H](CN1CCCC1)[C@H](OC(N)=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C19H25N3O3/c1-2-14(13-22-10-6-7-11-22)18(24-19(20)23)17-12-16(21-25-17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,2,6-7,10-11,13H2,1H3,(H2,20,23)/t14-,18+/m1/s1
InChIKeyHHXYOCFWQWAYDE-KDOFPFPSSA-N
MW343.43 g/mol
LogP3.60
Rot. Bonds7

About [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate

[(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate (PubChem CID 139928761) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate.

Molecular Properties

Compound Name[(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate
PubChem CID139928761
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate
SMILESCC[C@H](CN1CCCC1)[C@H](OC(N)=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C19H25N3O3/c1-2-14(13-22-10-6-7-11-22)18(24-19(20)23)17-12-16(21-25-17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,2,6-7,10-11,13H2,1H3,(H2,20,23)/t14-,18+/m1/s1
InChIKeyHHXYOCFWQWAYDE-KDOFPFPSSA-N
XLogP3.60
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-(3-phenyl-1,2-oxazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 15227816
(1S,2S)-1-(3-phenyl-1,2-oxazol-5-yl)-2-pyrrolidin-1-ylbutan-1-ol
CID 139648109
1-(3-phenyl-1,2-oxazol-5-yl)-2-piperidin-1-ylbutan-1-one
CID 174304762
5-[1-(methoxymethoxy)-4-pyrrolidin-1-ylbutyl]-3-phenyl-1,2-oxazole
CID 139929675
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
1-[(2R)-3-ethyl-2-phenylpentyl]pyrrolidine
CID 71001431
N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 96581160
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
[(3-phenyl-1,2-oxazol-5-yl)-(4-sulfamoylphenyl)methyl] acetate
CID 67595914
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanone
CID 154098737

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate?
The IUPAC name of [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate (CID 139928761) is [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate.
What is the SMILES notation for [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate?
The canonical SMILES for [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate is CC[C@H](CN1CCCC1)[C@H](OC(N)=O)c1cc(-c2ccccc2)no1.
What is the InChIKey of [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate?
The InChIKey is HHXYOCFWQWAYDE-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-14(13-22-10-6-7-11-22)18(24-19(20)23)17-12-16(21-25-17)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,2,6-7,10-11,13H2,1H3,(H2,20,23)/t14-,18+/m1/s1.
What are the key properties of [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate?
[(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate has a molecular weight of 343.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(3-phenyl-1,2-oxazol-5-yl)-2-(pyrrolidin-1-ylmethyl)butyl] carbamate is sourced from PubChem (CID 139928761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).