tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine

C24H50N6O8S2 — CID 164971906

IUPACtert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine
SMILESCC(C)(C)OC(=O)NCC1CN(S(C)(=O)=O)C1.CC(C)(C)OC(=O)NCC1CNC1.CS(=O)(=O)N1CC(CN)C1
InChIInChI=1S/C10H20N2O4S.C9H18N2O2.C5H12N2O2S/c1-10(2,3)16-9(13)11-5-8-6-12(7-8)17(4,14)15;1-9(2,3)13-8(12)11-6-7-4-10-5-7;1-10(8,9)7-3-5(2-6)4-7/h8H,5-7H2,1-4H3,(H,11,13);7,10H,4-6H2,1-3H3,(H,11,12);5H,2-4,6H2,1H3
InChIKeyDFWHDVMILWDVEJ-UHFFFAOYSA-N
MW614.83 g/mol
LogP-0.03
Rot. Bonds7

About tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine

tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine (PubChem CID 164971906) has the molecular formula C24H50N6O8S2 and a molecular weight of 614.83 g/mol. Its IUPAC name is tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine.

Molecular Properties

Compound Nametert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine
PubChem CID164971906
Molecular FormulaC24H50N6O8S2
Molecular Weight614.83 g/mol
Exact Mass614.31
IUPAC Nametert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine
SMILESCC(C)(C)OC(=O)NCC1CN(S(C)(=O)=O)C1.CC(C)(C)OC(=O)NCC1CNC1.CS(=O)(=O)N1CC(CN)C1
InChIInChI=1S/C10H20N2O4S.C9H18N2O2.C5H12N2O2S/c1-10(2,3)16-9(13)11-5-8-6-12(7-8)17(4,14)15;1-9(2,3)13-8(12)11-6-7-4-10-5-7;1-10(8,9)7-3-5(2-6)4-7/h8H,5-7H2,1-4H3,(H,11,13);7,10H,4-6H2,1-3H3,(H,11,12);5H,2-4,6H2,1H3
InChIKeyDFWHDVMILWDVEJ-UHFFFAOYSA-N
XLogP-0.03
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[[1-[(3S)-piperidin-3-yl]azetidin-3-yl]methyl]carbamate
CID 86317598
tert-butyl N-[[(3S,5R)-5-methylpiperidin-3-yl]methyl]carbamate
CID 97007606
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl]methyl]carbamate
CID 98124763
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine?
The IUPAC name of tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine (CID 164971906) is tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine.
What is the SMILES notation for tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine?
The canonical SMILES for tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine is CC(C)(C)OC(=O)NCC1CN(S(C)(=O)=O)C1.CC(C)(C)OC(=O)NCC1CNC1.CS(=O)(=O)N1CC(CN)C1.
What is the InChIKey of tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine?
The InChIKey is DFWHDVMILWDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S.C9H18N2O2.C5H12N2O2S/c1-10(2,3)16-9(13)11-5-8-6-12(7-8)17(4,14)15;1-9(2,3)13-8(12)11-6-7-4-10-5-7;1-10(8,9)7-3-5(2-6)4-7/h8H,5-7H2,1-4H3,(H,11,13);7,10H,4-6H2,1-3H3,(H,11,12);5H,2-4,6H2,1H3.
What are the key properties of tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine?
tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine has a molecular weight of 614.83 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azetidin-3-ylmethyl)carbamate;tert-butyl N-[(1-methylsulfonylazetidin-3-yl)methyl]carbamate;(1-methylsulfonylazetidin-3-yl)methanamine is sourced from PubChem (CID 164971906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).