benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate

C15H21NO5 — CID 21242026

IUPACbenzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
SMILESO=C(NC(CO)CC1OCCCO1)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c17-10-13(9-14-19-7-4-8-20-14)16-15(18)21-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,16,18)
InChIKeyIWXBTNJISIKFME-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.43
Rot. Bonds6

About benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate

benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 21242026) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
PubChem CID21242026
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namebenzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
SMILESO=C(NC(CO)CC1OCCCO1)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c17-10-13(9-14-19-7-4-8-20-14)16-15(18)21-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,16,18)
InChIKeyIWXBTNJISIKFME-UHFFFAOYSA-N
XLogP1.43
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R)-1-hydroxy-3-(oxolan-2-yl)propan-2-yl]carbamate
CID 169233311
benzyl N-[(2R)-1-hydroxy-3-(oxan-2-yl)propan-2-yl]carbamate
CID 169233030
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
CID 123257950
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
benzyl N-(1-cyclobutyloxy-3-hydroxypropan-2-yl)carbamate
CID 170167802
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl N-[2-hydroxy-1-(oxan-3-yl)ethyl]carbamate
CID 131112682
[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate (CID 21242026) is benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate is O=C(NC(CO)CC1OCCCO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is IWXBTNJISIKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-10-13(9-14-19-7-4-8-20-14)16-15(18)21-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,16,18).
What are the key properties of benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate?
benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 295.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 21242026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).