benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride

C28H40ClNO6 — CID 160916363

IUPACbenzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride
SMILESCC(=O)OCc1ccccc1.COC1CCCC1.CO[C@H]1CCN(C(=O)OCc2ccccc2)C1.Cl
InChIInChI=1S/C13H17NO3.C9H10O2.C6H12O.ClH/c1-16-12-7-8-14(9-12)13(15)17-10-11-5-3-2-4-6-11;1-8(10)11-7-9-5-3-2-4-6-9;1-7-6-4-2-3-5-6;/h2-6,12H,7-10H2,1H3;2-6H,7H2,1H3;6H,2-5H2,1H3;1H/t12-;;;/m0.../s1
InChIKeyQLVSRNXLMOGTEY-JNQXMBDASA-N
MW522.08 g/mol
LogP5.79
Rot. Bonds6

About benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride

benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride (PubChem CID 160916363) has the molecular formula C28H40ClNO6 and a molecular weight of 522.08 g/mol. Its IUPAC name is benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride.

Molecular Properties

Compound Namebenzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride
PubChem CID160916363
Molecular FormulaC28H40ClNO6
Molecular Weight522.08 g/mol
Exact Mass521.25
IUPAC Namebenzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride
SMILESCC(=O)OCc1ccccc1.COC1CCCC1.CO[C@H]1CCN(C(=O)OCc2ccccc2)C1.Cl
InChIInChI=1S/C13H17NO3.C9H10O2.C6H12O.ClH/c1-16-12-7-8-14(9-12)13(15)17-10-11-5-3-2-4-6-11;1-8(10)11-7-9-5-3-2-4-6-9;1-7-6-4-2-3-5-6;/h2-6,12H,7-10H2,1H3;2-6H,7H2,1H3;6H,2-5H2,1H3;1H/t12-;;;/m0.../s1
InChIKeyQLVSRNXLMOGTEY-JNQXMBDASA-N
XLogP5.79
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 69040986
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CID 19077314
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CID 90178387
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride?
The IUPAC name of benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride (CID 160916363) is benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride.
What is the SMILES notation for benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride?
The canonical SMILES for benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride is CC(=O)OCc1ccccc1.COC1CCCC1.CO[C@H]1CCN(C(=O)OCc2ccccc2)C1.Cl.
What is the InChIKey of benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride?
The InChIKey is QLVSRNXLMOGTEY-JNQXMBDASA-N. The full InChI is InChI=1S/C13H17NO3.C9H10O2.C6H12O.ClH/c1-16-12-7-8-14(9-12)13(15)17-10-11-5-3-2-4-6-11;1-8(10)11-7-9-5-3-2-4-6-9;1-7-6-4-2-3-5-6;/h2-6,12H,7-10H2,1H3;2-6H,7H2,1H3;6H,2-5H2,1H3;1H/t12-;;;/m0.../s1.
What are the key properties of benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride?
benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride has a molecular weight of 522.08 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride is sourced from PubChem (CID 160916363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).