carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane

C21H39NO2 — CID 66784085

IUPACcarbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
SMILESC[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.NC(=O)O
InChIInChI=1S/C20H36.CH3NO2/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;2-1(3)4/h14-18H,6-13H2,1-5H3;2H2,(H,3,4)/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyCYXVQOFUNYBTJR-GTHBOGNNSA-N
MW337.55 g/mol
LogP5.92
Rot. Bonds

About carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane

carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane (PubChem CID 66784085) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane.

Molecular Properties

Compound Namecarbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
PubChem CID66784085
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Namecarbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
SMILESC[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.NC(=O)O
InChIInChI=1S/C20H36.CH3NO2/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;2-1(3)4/h14-18H,6-13H2,1-5H3;2H2,(H,3,4)/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyCYXVQOFUNYBTJR-GTHBOGNNSA-N
XLogP5.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The IUPAC name of carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane (CID 66784085) is carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane.
What is the SMILES notation for carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The canonical SMILES for carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane is C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.NC(=O)O.
What is the InChIKey of carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
The InChIKey is CYXVQOFUNYBTJR-GTHBOGNNSA-N. The full InChI is InChI=1S/C20H36.CH3NO2/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;2-1(3)4/h14-18H,6-13H2,1-5H3;2H2,(H,3,4)/t14-,15-,16+,17+,18-,20+;/m1./s1.
What are the key properties of carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane?
carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane has a molecular weight of 337.55 g/mol, XLogP of 5.92, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane is sourced from PubChem (CID 66784085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).