benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol

C30H41F2N3O3S — CID 156734518

IUPACbenzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol
SMILESCC(=O)N(C1CN(C(=O)OCc2ccccc2)C1)C1(c2ccc(CN)cc2)CCC(F)(F)CC1.CC(C)(C)S
InChIInChI=1S/C26H31F2N3O3.C4H10S/c1-19(32)31(23-16-30(17-23)24(33)34-18-21-5-3-2-4-6-21)25(11-13-26(27,28)14-12-25)22-9-7-20(15-29)8-10-22;1-4(2,3)5/h2-10,23H,11-18,29H2,1H3;5H,1-3H3
InChIKeyJIVPMZUQVCMBNL-UHFFFAOYSA-N
MW561.74 g/mol
LogP6.13
Rot. Bonds6

About benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol

benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol (PubChem CID 156734518) has the molecular formula C30H41F2N3O3S and a molecular weight of 561.74 g/mol. Its IUPAC name is benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol.

Molecular Properties

Compound Namebenzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol
PubChem CID156734518
Molecular FormulaC30H41F2N3O3S
Molecular Weight561.74 g/mol
Exact Mass561.28
IUPAC Namebenzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol
SMILESCC(=O)N(C1CN(C(=O)OCc2ccccc2)C1)C1(c2ccc(CN)cc2)CCC(F)(F)CC1.CC(C)(C)S
InChIInChI=1S/C26H31F2N3O3.C4H10S/c1-19(32)31(23-16-30(17-23)24(33)34-18-21-5-3-2-4-6-21)25(11-13-26(27,28)14-12-25)22-9-7-20(15-29)8-10-22;1-4(2,3)5/h2-10,23H,11-18,29H2,1H3;5H,1-3H3
InChIKeyJIVPMZUQVCMBNL-UHFFFAOYSA-N
XLogP6.13
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate
CID 156734448
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol?
The IUPAC name of benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol (CID 156734518) is benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol.
What is the SMILES notation for benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol?
The canonical SMILES for benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol is CC(=O)N(C1CN(C(=O)OCc2ccccc2)C1)C1(c2ccc(CN)cc2)CCC(F)(F)CC1.CC(C)(C)S.
What is the InChIKey of benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol?
The InChIKey is JIVPMZUQVCMBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3.C4H10S/c1-19(32)31(23-16-30(17-23)24(33)34-18-21-5-3-2-4-6-21)25(11-13-26(27,28)14-12-25)22-9-7-20(15-29)8-10-22;1-4(2,3)5/h2-10,23H,11-18,29H2,1H3;5H,1-3H3.
What are the key properties of benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol?
benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol has a molecular weight of 561.74 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[acetyl-[1-[4-(aminomethyl)phenyl]-4,4-difluorocyclohexyl]amino]azetidine-1-carboxylate;2-methylpropane-2-thiol is sourced from PubChem (CID 156734518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).