N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

C17H21Cl3N2O4 — CID 1042540

IUPACN-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@](NC(=O)N1CCOCC1)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C17H21Cl3N2O4/c1-15(2,3)11-4-5-12-13(10-11)26-17(25-12,16(18,19)20)21-14(23)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyZYCMRMDFVAHZPL-KRWDZBQOSA-N
MW423.72 g/mol
LogP3.82
Rot. Bonds1

About N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (PubChem CID 1042540) has the molecular formula C17H21Cl3N2O4 and a molecular weight of 423.72 g/mol. Its IUPAC name is N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
PubChem CID1042540
Molecular FormulaC17H21Cl3N2O4
Molecular Weight423.72 g/mol
Exact Mass422.06
IUPAC NameN-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@](NC(=O)N1CCOCC1)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C17H21Cl3N2O4/c1-15(2,3)11-4-5-12-13(10-11)26-17(25-12,16(18,19)20)21-14(23)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyZYCMRMDFVAHZPL-KRWDZBQOSA-N
XLogP3.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 35139893
methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 2303951
methyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 5023924
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160788
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
N-(4-tert-butylbenzenecarboximidoyl)morpholine-4-carboxamide
CID 171130040
N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143361
N-[2-(4-fluorophenyl)-2-hydroxypropyl]morpholine-4-carboxamide
CID 110291409
2-(3-tert-butylanilino)-1-morpholin-4-ylethanone
CID 59090711
4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
CID 2732832

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (CID 1042540) is N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is CC(C)(C)c1ccc2c(c1)O[C@](NC(=O)N1CCOCC1)(C(Cl)(Cl)Cl)O2.
What is the InChIKey of N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The InChIKey is ZYCMRMDFVAHZPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21Cl3N2O4/c1-15(2,3)11-4-5-12-13(10-11)26-17(25-12,16(18,19)20)21-14(23)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide has a molecular weight of 423.72 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 1042540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).