(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one

C16H23NO3 — CID 145469363

IUPAC(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1CC(C(N)COCc2ccccc2)OC1=O
InChIInChI=1S/C16H23NO3/c1-11(2)13-8-15(20-16(13)18)14(17)10-19-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10,17H2,1-2H3/t13-,14?,15?/m0/s1
InChIKeyUKDZZRSYDRKDHW-NFOMZHRRSA-N
MW277.36 g/mol
LogP2.12
Rot. Bonds6

About (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one

(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one (PubChem CID 145469363) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
PubChem CID145469363
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1CC(C(N)COCc2ccccc2)OC1=O
InChIInChI=1S/C16H23NO3/c1-11(2)13-8-15(20-16(13)18)14(17)10-19-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10,17H2,1-2H3/t13-,14?,15?/m0/s1
InChIKeyUKDZZRSYDRKDHW-NFOMZHRRSA-N
XLogP2.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
tert-butyl N-[1-[3-[[2-amino-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
CID 145469318
tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate
CID 69199249
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
(3S)-5-[(1S)-2-[(3,5-difluorophenyl)methoxy]-1-(methylamino)ethyl]-3-propan-2-yloxolan-2-one
CID 145469310
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
benzyl (3S)-2-oxo-5-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
CID 16665734
1-cyclopentyl-2-phenylmethoxyethanamine;hydrochloride
CID 67701372
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(2S,3aR,6R,7aR)-2-methoxy-2-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10892992

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one (CID 145469363) is (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1CC(C(N)COCc2ccccc2)OC1=O.
What is the InChIKey of (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one?
The InChIKey is UKDZZRSYDRKDHW-NFOMZHRRSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)13-8-15(20-16(13)18)14(17)10-19-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10,17H2,1-2H3/t13-,14?,15?/m0/s1.
What are the key properties of (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one?
(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one has a molecular weight of 277.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 145469363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).