benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate

C19H27NO5 — CID 144995887

IUPACbenzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
SMILESCCCC1COC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C1
InChIInChI=1S/C19H27NO5/c1-3-7-16-10-14(2)25-18(21)17(13-23-11-16)20-19(22)24-12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,20,22)/t14?,16?,17-/m0/s1
InChIKeyCFRZRVXZBSEQJF-PREGVCBESA-N
MW349.43 g/mol
LogP3.05
Rot. Bonds5

About benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate

benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate (PubChem CID 144995887) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
PubChem CID144995887
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namebenzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
SMILESCCCC1COC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C1
InChIInChI=1S/C19H27NO5/c1-3-7-16-10-14(2)25-18(21)17(13-23-11-16)20-19(22)24-12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,20,22)/t14?,16?,17-/m0/s1
InChIKeyCFRZRVXZBSEQJF-PREGVCBESA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923
(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate (CID 144995887) is benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate is CCCC1COC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C1.
What is the InChIKey of benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
The InChIKey is CFRZRVXZBSEQJF-PREGVCBESA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-7-16-10-14(2)25-18(21)17(13-23-11-16)20-19(22)24-12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,20,22)/t14?,16?,17-/m0/s1.
What are the key properties of benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate?
benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 144995887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).