[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate

C15H17NO5 — CID 102074961

IUPAC[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)OC1
InChIInChI=1S/C15H17NO5/c1-11(17)21-13-7-8-14(19-10-13)16-15(18)20-9-12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,16,18)/t13-,14+/m1/s1
InChIKeyUUPNIPQTSJERHL-KGLIPLIRSA-N
MW291.30 g/mol
LogP1.76
Rot. Bonds4

About [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate

[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 102074961) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID102074961
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)OC1
InChIInChI=1S/C15H17NO5/c1-11(17)21-13-7-8-14(19-10-13)16-15(18)20-9-12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,16,18)/t13-,14+/m1/s1
InChIKeyUUPNIPQTSJERHL-KGLIPLIRSA-N
XLogP1.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 167728386
[(2R,3R)-2-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 102510508
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102226049
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[3-(2-aminoethyl)cyclobutyl]carbamate
CID 176910998
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 102074961) is [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)OC1.
What is the InChIKey of [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is UUPNIPQTSJERHL-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17NO5/c1-11(17)21-13-7-8-14(19-10-13)16-15(18)20-9-12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,16,18)/t13-,14+/m1/s1.
What are the key properties of [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 291.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 102074961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).