tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate

C16H31N3O2 — CID 107242029

IUPACtert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate
SMILESCN(CCCNC1CCN2CCCC12)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18(4)10-6-9-17-13-8-12-19-11-5-7-14(13)19/h13-14,17H,5-12H2,1-4H3
InChIKeyXPRYWZDSGBUZOX-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate

tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate (PubChem CID 107242029) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate
PubChem CID107242029
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate
SMILESCN(CCCNC1CCN2CCCC12)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18(4)10-6-9-17-13-8-12-19-11-5-7-14(13)19/h13-14,17H,5-12H2,1-4H3
InChIKeyXPRYWZDSGBUZOX-UHFFFAOYSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]carbamate
CID 107246328
tert-butyl N-[3-[(1-ethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781266
tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
CID 107242227
tert-butyl N-[3-[(1,2-dimethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781210
tert-butyl N-methyl-N-[3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699070
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
tert-butyl N-methyl-N-[3-(spiro[4.5]decan-8-ylamino)propyl]carbamate
CID 107242237
tert-butyl N-methyl-N-[3-[(3-methylcyclopentyl)amino]propyl]carbamate
CID 103699060
tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate
CID 107242031
3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)ethyl]-1,1-dimethylurea
CID 83117106
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
CID 113352339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate (CID 107242029) is tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate is CN(CCCNC1CCN2CCCC12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate?
The InChIKey is XPRYWZDSGBUZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18(4)10-6-9-17-13-8-12-19-11-5-7-14(13)19/h13-14,17H,5-12H2,1-4H3.
What are the key properties of tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate?
tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate has a molecular weight of 297.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 107242029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).