tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate

C17H32N2O3 — CID 99851463

IUPACtert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CN[C@H]1[C@H]2CCO[C@@H]2C1(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-15(2,3)22-14(20)19-16(4,5)10-18-12-11-8-9-21-13(11)17(12,6)7/h11-13,18H,8-10H2,1-7H3,(H,19,20)/t11-,12+,13+/m1/s1
InChIKeyKDEHKXYZGAYDNJ-AGIUHOORSA-N
MW312.45 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate (PubChem CID 99851463) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate
PubChem CID99851463
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CN[C@H]1[C@H]2CCO[C@@H]2C1(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-15(2,3)22-14(20)19-16(4,5)10-18-12-11-8-9-21-13(11)17(12,6)7/h11-13,18H,8-10H2,1-7H3,(H,19,20)/t11-,12+,13+/m1/s1
InChIKeyKDEHKXYZGAYDNJ-AGIUHOORSA-N
XLogP2.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2-methylpropan-2-yl]carbamate
CID 103921711
tert-butyl 2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetate
CID 81463041
7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79558104
tert-butyl 3-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104538167
N-(2-methoxy-2-methylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 113352197
tert-butyl N-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]cyclopropyl]carbamate
CID 107237597
2-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-2-ethylbutan-1-ol
CID 103922054
tert-butyl N-[2-methyl-1-[(2-propyloxan-4-yl)amino]propan-2-yl]carbamate
CID 103991365
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119137976
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
(2R)-1-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]propan-2-ol
CID 103922179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate (CID 99851463) is tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate is CC(C)(CN[C@H]1[C@H]2CCO[C@@H]2C1(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is KDEHKXYZGAYDNJ-AGIUHOORSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-15(2,3)22-14(20)19-16(4,5)10-18-12-11-8-9-21-13(11)17(12,6)7/h11-13,18H,8-10H2,1-7H3,(H,19,20)/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 99851463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).