tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate

C17H33N3O3 — CID 107252500

IUPACtert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(OCCCNC2CNC2)CC1
InChIInChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-13-5-7-15(8-6-13)22-10-4-9-19-14-11-18-12-14/h13-15,18-19H,4-12H2,1-3H3,(H,20,21)
InChIKeyPYVSBNPBOCAWOM-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.79
Rot. Bonds7

About tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate

tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate (PubChem CID 107252500) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate
PubChem CID107252500
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(OCCCNC2CNC2)CC1
InChIInChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-13-5-7-15(8-6-13)22-10-4-9-19-14-11-18-12-14/h13-15,18-19H,4-12H2,1-3H3,(H,20,21)
InChIKeyPYVSBNPBOCAWOM-UHFFFAOYSA-N
XLogP1.79
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate
CID 107252441
tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate
CID 66563857
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
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tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
CID 79113499
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]carbamate
CID 107241432
tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
CID 79113684
tert-butyl 4-[3-(cyclobutylamino)propoxy]piperidine-1-carboxylate
CID 107252410
tert-butyl N-[3-(2-cyclohexyloxyethylamino)cyclobutyl]carbamate
CID 103759643
tert-butyl N-[4-(azetidin-3-ylamino)butan-2-yl]carbamate
CID 107247078
tert-butyl N-[3-(4,4,4-trifluorobutylamino)cyclopentyl]carbamate
CID 115516381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate (CID 107252500) is tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(OCCCNC2CNC2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate?
The InChIKey is PYVSBNPBOCAWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-13-5-7-15(8-6-13)22-10-4-9-19-14-11-18-12-14/h13-15,18-19H,4-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate?
tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate is sourced from PubChem (CID 107252500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).