(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate

C13H21Cl3N2O4S — CID 156636643

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate
SMILESCCN(C)C(=O)C(S)C1(O)CN(C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C13H21Cl3N2O4S/c1-5-17(4)9(19)8(23)12(21)6-18(7-12)10(20)22-11(2,3)13(14,15)16/h8,21,23H,5-7H2,1-4H3
InChIKeyWARLXMSFKIQRKA-UHFFFAOYSA-N
MW407.75 g/mol
LogP2.10
Rot. Bonds4

About (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 156636643) has the molecular formula C13H21Cl3N2O4S and a molecular weight of 407.75 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID156636643
Molecular FormulaC13H21Cl3N2O4S
Molecular Weight407.75 g/mol
Exact Mass406.03
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate
SMILESCCN(C)C(=O)C(S)C1(O)CN(C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C13H21Cl3N2O4S/c1-5-17(4)9(19)8(23)12(21)6-18(7-12)10(20)22-11(2,3)13(14,15)16/h8,21,23H,5-7H2,1-4H3
InChIKeyWARLXMSFKIQRKA-UHFFFAOYSA-N
XLogP2.10
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.75
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid
CID 175698723
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75447651
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792254
N-ethyl-N-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 103113639
(2S)-2-amino-N-ethyl-N,3,3-trimethylbutanamide
CID 61154665
2-[3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141994
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate (CID 156636643) is (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate is CCN(C)C(=O)C(S)C1(O)CN(C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is WARLXMSFKIQRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl3N2O4S/c1-5-17(4)9(19)8(23)12(21)6-18(7-12)10(20)22-11(2,3)13(14,15)16/h8,21,23H,5-7H2,1-4H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate?
(1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 407.75 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) 3-[2-[ethyl(methyl)amino]-2-oxo-1-sulfanylethyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 156636643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).