benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate

C31H35NO3 — CID 158823697

IUPACbenzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate
SMILESCC(CC(=O)OCc1ccccc1)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C31H35NO3/c1-23(18-31(33)35-22-25-5-3-2-4-6-25)17-24-9-11-27(12-10-24)28-19-32(20-28)29-13-15-30(16-14-29)34-21-26-7-8-26/h2-6,9-16,23,26,28H,7-8,17-22H2,1H3
InChIKeyIWEMCOOCYSQPBS-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.39
Rot. Bonds11

About benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate

benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate (PubChem CID 158823697) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate
PubChem CID158823697
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Namebenzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate
SMILESCC(CC(=O)OCc1ccccc1)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C31H35NO3/c1-23(18-31(33)35-22-25-5-3-2-4-6-25)17-24-9-11-27(12-10-24)28-19-32(20-28)29-13-15-30(16-14-29)34-21-26-7-8-26/h2-6,9-16,23,26,28H,7-8,17-22H2,1H3
InChIKeyIWEMCOOCYSQPBS-UHFFFAOYSA-N
XLogP6.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate
CID 159281213
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-2-pyridin-3-ylacetamide
CID 123659712
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methoxycyclobutane-1-carboxamide
CID 123211751
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 123749694
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 71620886
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
CID 118176607
methyl 4-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 59134632
(2R)-1-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66700307
1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-ol;[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl] methanesulfonate
CID 161482006
3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
CID 71616117
[4-(cyclopropylmethoxy)phenyl]methyl 2-(2-methylbutanoylamino)butanoate
CID 91251724
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate?
The IUPAC name of benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate (CID 158823697) is benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate.
What is the SMILES notation for benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate?
The canonical SMILES for benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate is CC(CC(=O)OCc1ccccc1)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate?
The InChIKey is IWEMCOOCYSQPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO3/c1-23(18-31(33)35-22-25-5-3-2-4-6-25)17-24-9-11-27(12-10-24)28-19-32(20-28)29-13-15-30(16-14-29)34-21-26-7-8-26/h2-6,9-16,23,26,28H,7-8,17-22H2,1H3.
What are the key properties of benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate?
benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate has a molecular weight of 469.63 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 158823697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).