[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate

C22H35NO4 — CID 16732805

IUPAC[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
SMILESCC1(C)[C@H]2CC[C@@H](COC(=O)NC(=O)OC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C22H35NO4/c1-21(2)15-7-5-13(17(21)9-15)11-26-19(24)23-20(25)27-12-14-6-8-16-10-18(14)22(16,3)4/h13-18H,5-12H2,1-4H3,(H,23,24,25)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyYLCWWPNWWQMQGO-QQCJEOGWSA-N
MW377.53 g/mol
LogP4.99
Rot. Bonds4

About [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate

[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate (PubChem CID 16732805) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
PubChem CID16732805
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
SMILESCC1(C)[C@H]2CC[C@@H](COC(=O)NC(=O)OC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C22H35NO4/c1-21(2)15-7-5-13(17(21)9-15)11-26-19(24)23-20(25)27-12-14-6-8-16-10-18(14)22(16,3)4/h13-18H,5-12H2,1-4H3,(H,23,24,25)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyYLCWWPNWWQMQGO-QQCJEOGWSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate with MolForge

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Related Compounds

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101025268
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101075390
tert-butyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 102577946
(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
CID 176736548
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride
CID 161255273
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate?
The IUPAC name of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate (CID 16732805) is [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate.
What is the SMILES notation for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate?
The canonical SMILES for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate is CC1(C)[C@H]2CC[C@@H](COC(=O)NC(=O)OC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2.
What is the InChIKey of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate?
The InChIKey is YLCWWPNWWQMQGO-QQCJEOGWSA-N. The full InChI is InChI=1S/C22H35NO4/c1-21(2)15-7-5-13(17(21)9-15)11-26-19(24)23-20(25)27-12-14-6-8-16-10-18(14)22(16,3)4/h13-18H,5-12H2,1-4H3,(H,23,24,25)/t13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate?
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate has a molecular weight of 377.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate is sourced from PubChem (CID 16732805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).