tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen

C20H33NO3 — CID 176535639

IUPACtert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC1=C=C(C(=O)OC(C)(C)C)C1.[H][H]
InChIInChI=1S/C20H31NO3.H2/c1-12(2)16-8-7-13(3)9-17(16)18(22)21-15-10-14(11-15)19(23)24-20(4,5)6;/h12-13,16-17H,7-10H2,1-6H3,(H,21,22);1H/t13-,16+,17-;/m1./s1
InChIKeyUNHJPARWWPKXSS-GDDRIFLCSA-N
MW335.49 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen

tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen (PubChem CID 176535639) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen
PubChem CID176535639
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nametert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC1=C=C(C(=O)OC(C)(C)C)C1.[H][H]
InChIInChI=1S/C20H31NO3.H2/c1-12(2)16-8-7-13(3)9-17(16)18(22)21-15-10-14(11-15)19(23)24-20(4,5)6;/h12-13,16-17H,7-10H2,1-6H3,(H,21,22);1H/t13-,16+,17-;/m1./s1
InChIKeyUNHJPARWWPKXSS-GDDRIFLCSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
CID 129070915
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
trans-(1R,5R)-5-methyl-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 67477177
N-(4-acetylphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079948
tert-butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262765
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66761959
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253
methyl 2-amino-2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)-3-oxopropanoate
CID 156688758
tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate
CID 143809581
N-(3-hydroxy-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 50906370
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen (CID 176535639) is tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC1=C=C(C(=O)OC(C)(C)C)C1.[H][H].
What is the InChIKey of tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen?
The InChIKey is UNHJPARWWPKXSS-GDDRIFLCSA-N. The full InChI is InChI=1S/C20H31NO3.H2/c1-12(2)16-8-7-13(3)9-17(16)18(22)21-15-10-14(11-15)19(23)24-20(4,5)6;/h12-13,16-17H,7-10H2,1-6H3,(H,21,22);1H/t13-,16+,17-;/m1./s1.
What are the key properties of tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen?
tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen has a molecular weight of 335.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 176535639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).