tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C16H29N3O2 — CID 167079450

IUPACtert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESC/N=C/CCN1[C@@H]2CC[C@H]1CC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)18-12-10-13-6-7-14(11-12)19(13)9-5-8-17-4/h8,12-14H,5-7,9-11H2,1-4H3,(H,18,20)/b17-8+/t12?,13-,14+
InChIKeyGSZTYVVQBDPQPX-GYEOVLMISA-N
MW295.43 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 167079450) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID167079450
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESC/N=C/CCN1[C@@H]2CC[C@H]1CC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)18-12-10-13-6-7-14(11-12)19(13)9-5-8-17-4/h8,12-14H,5-7,9-11H2,1-4H3,(H,18,20)/b17-8+/t12?,13-,14+
InChIKeyGSZTYVVQBDPQPX-GYEOVLMISA-N
XLogP2.60
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
methyl 2-[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]acetate;molecular hydrogen
CID 163375136
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]carbamate
CID 103759512
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
[(1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 141204267
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]ethyl]carbamate
CID 107093592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 167079450) is tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is C/N=C/CCN1[C@@H]2CC[C@H]1CC(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is GSZTYVVQBDPQPX-GYEOVLMISA-N. The full InChI is InChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)18-12-10-13-6-7-14(11-12)19(13)9-5-8-17-4/h8,12-14H,5-7,9-11H2,1-4H3,(H,18,20)/b17-8+/t12?,13-,14+.
What are the key properties of tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 295.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 167079450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).