tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate

C19H35N3O3 — CID 113247906

IUPACtert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCC2CN3CCCC3CO2)C1
InChIInChI=1S/C19H35N3O3/c1-19(2,3)25-18(23)21-15-7-4-6-14(10-15)20-11-17-12-22-9-5-8-16(22)13-24-17/h14-17,20H,4-13H2,1-3H3,(H,21,23)
InChIKeyCAHRFSVDRIWOQC-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate

tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate (PubChem CID 113247906) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate
PubChem CID113247906
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Nametert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCC2CN3CCCC3CO2)C1
InChIInChI=1S/C19H35N3O3/c1-19(2,3)25-18(23)21-15-7-4-6-14(10-15)20-11-17-12-22-9-5-8-16(22)13-24-17/h14-17,20H,4-13H2,1-3H3,(H,21,23)
InChIKeyCAHRFSVDRIWOQC-UHFFFAOYSA-N
XLogP2.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate
CID 113246591
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-propan-2-ylcyclohexan-1-amine
CID 107448600
tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
CID 106024119
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
CID 95912362
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyloxan-4-amine
CID 79082420
tert-butyl N-[3-[(3-hydroxycyclopentyl)methylamino]cyclohexyl]carbamate
CID 106120887
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[(3R)-1-(4-hydroxycyclohexyl)piperidin-3-yl]carbamate
CID 171837901
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methylthiolan-3-amine
CID 79950813
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[3-(cyclohexylmethylamino)cyclopentyl]carbamate
CID 79461727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate (CID 113247906) is tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(NCC2CN3CCCC3CO2)C1.
What is the InChIKey of tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate?
The InChIKey is CAHRFSVDRIWOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-19(2,3)25-18(23)21-15-7-4-6-14(10-15)20-11-17-12-22-9-5-8-16(22)13-24-17/h14-17,20H,4-13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate?
tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate has a molecular weight of 353.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexyl]carbamate is sourced from PubChem (CID 113247906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).