N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H31NO4S — CID 95622373

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC(C)(C)C1CCC(O)(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H31NO4S/c1-16(2,3)14-4-7-17(20,8-5-14)12-18-15(19)10-13-6-9-23(21,22)11-13/h13-14,20H,4-12H2,1-3H3,(H,18,19)/t13-,14?,17?/m0/s1
InChIKeyDSDHJTQMXKILQV-CBCUQQMYSA-N
MW345.51 g/mol
LogP1.89
Rot. Bonds4

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 95622373) has the molecular formula C17H31NO4S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID95622373
Molecular FormulaC17H31NO4S
Molecular Weight345.51 g/mol
Exact Mass345.20
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC(C)(C)C1CCC(O)(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H31NO4S/c1-16(2,3)14-4-7-17(20,8-5-14)12-18-15(19)10-13-6-9-23(21,22)11-13/h13-14,20H,4-12H2,1-3H3,(H,18,19)/t13-,14?,17?/m0/s1
InChIKeyDSDHJTQMXKILQV-CBCUQQMYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107301509
2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
CID 115977379
2-cyclobutyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]acetamide
CID 103164693
2-(1,1-dioxothiolan-3-yl)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65114161
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide
CID 113240352
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 61263031
N-(1-amino-2-methylpropan-2-yl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 63193390
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 111112881
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
N-[(1-hydroxycyclobutyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 115668925
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide
CID 56787801

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 95622373) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CC(C)(C)C1CCC(O)(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is DSDHJTQMXKILQV-CBCUQQMYSA-N. The full InChI is InChI=1S/C17H31NO4S/c1-16(2,3)14-4-7-17(20,8-5-14)12-18-15(19)10-13-6-9-23(21,22)11-13/h13-14,20H,4-12H2,1-3H3,(H,18,19)/t13-,14?,17?/m0/s1.
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 345.51 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 95622373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).