carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C17H29BF3NO4 — CID 158984722

IUPACcarbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.NC(=O)O
InChIInChI=1S/C16H26BF3O2.CH3NO2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17;2-1(3)4/h9-13H,6-8H2,1-5H3;2H2,(H,3,4)/t10-,11-,12+,13+,15-;/m0./s1
InChIKeyJPKWWHHTNJFBPS-AJQRTZQTSA-N
MW379.23 g/mol
LogP4.32
Rot. Bonds3

About carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 158984722) has the molecular formula C17H29BF3NO4 and a molecular weight of 379.23 g/mol. Its IUPAC name is carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Namecarbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID158984722
Molecular FormulaC17H29BF3NO4
Molecular Weight379.23 g/mol
Exact Mass379.21
IUPAC Namecarbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.NC(=O)O
InChIInChI=1S/C16H26BF3O2.CH3NO2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17;2-1(3)4/h9-13H,6-8H2,1-5H3;2H2,(H,3,4)/t10-,11-,12+,13+,15-;/m0./s1
InChIKeyJPKWWHHTNJFBPS-AJQRTZQTSA-N
XLogP4.32
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Related Compounds

4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-, (alphaR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)
CID 44244713
Phenylethylisothiocyanate
CID 60146144
(S)-3-Methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butylammonium trifluoroacetate
CID 20823732
2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 22942069
2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 22942071
[(1R)-1-amino-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2,2,2-trifluoroacetate
CID 118703808
(S)-BoroLeu-(+)-Pinanediol trifluoroacetate
CID 118989667
(AR,3AS,4S,6S,7AR)-Hexahydro-3A,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzoioxaborole-2-methanamine 2,2,2-trifluoroacetate
CID 129317538
(R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-aminium 2,2,2-trifluoroacetate
CID 155885643
(1R)-3-methyl-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
CID 162053788
3-Methyl-1-(6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine;2,2,2-trifluoroacetic acid
CID 168920325
2,2,2-trifluoroacetic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-N-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
CID 173076383

Frequently Asked Questions

What is the IUPAC name of carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 158984722) is carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.NC(=O)O.
What is the InChIKey of carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is JPKWWHHTNJFBPS-AJQRTZQTSA-N. The full InChI is InChI=1S/C16H26BF3O2.CH3NO2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17;2-1(3)4/h9-13H,6-8H2,1-5H3;2H2,(H,3,4)/t10-,11-,12+,13+,15-;/m0./s1.
What are the key properties of carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 379.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 158984722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).