1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride

C37H55ClN2O7 — CID 162247368

IUPAC1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2)C1.Cl.OC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C16H23NO3.C12H16O.C9H15NO3.ClH/c1-15(2,3)20-14(18)17-10-9-16(19,12-17)11-13-7-5-4-6-8-13;13-12(8-4-5-9-12)10-11-6-2-1-3-7-11;1-9(2,3)13-8(12)10-5-4-7(11)6-10;/h4-8,19H,9-12H2,1-3H3;1-3,6-7,13H,4-5,8-10H2;4-6H2,1-3H3;1H
InChIKeyTYKDTRZCXIUTLJ-UHFFFAOYSA-N
MW675.31 g/mol
LogP6.75
Rot. Bonds4

About 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride

1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride (PubChem CID 162247368) has the molecular formula C37H55ClN2O7 and a molecular weight of 675.31 g/mol. Its IUPAC name is 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride
PubChem CID162247368
Molecular FormulaC37H55ClN2O7
Molecular Weight675.31 g/mol
Exact Mass674.37
IUPAC Name1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2)C1.Cl.OC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C16H23NO3.C12H16O.C9H15NO3.ClH/c1-15(2,3)20-14(18)17-10-9-16(19,12-17)11-13-7-5-4-6-8-13;13-12(8-4-5-9-12)10-11-6-2-1-3-7-11;1-9(2,3)13-8(12)10-5-4-7(11)6-10;/h4-8,19H,9-12H2,1-3H3;1-3,6-7,13H,4-5,8-10H2;4-6H2,1-3H3;1H
InChIKeyTYKDTRZCXIUTLJ-UHFFFAOYSA-N
XLogP6.75
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.31
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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CID 97114215
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CID 158727238
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 71757706
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
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CID 134942076
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
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tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156

Frequently Asked Questions

What is the IUPAC name of 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride (CID 162247368) is 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2)C1.Cl.OC1(Cc2ccccc2)CCCC1.
What is the InChIKey of 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is TYKDTRZCXIUTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C12H16O.C9H15NO3.ClH/c1-15(2,3)20-14(18)17-10-9-16(19,12-17)11-13-7-5-4-6-8-13;13-12(8-4-5-9-12)10-11-6-2-1-3-7-11;1-9(2,3)13-8(12)10-5-4-7(11)6-10;/h4-8,19H,9-12H2,1-3H3;1-3,6-7,13H,4-5,8-10H2;4-6H2,1-3H3;1H.
What are the key properties of 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride?
1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 675.31 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 162247368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).