[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate

C16H21Cl3N2O4 — CID 2306988

IUPAC[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate
SMILESCCOc1ccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H21Cl3N2O4/c1-2-23-12-7-5-11(6-8-12)20-14(16(17,18)19)21-15(22)25-10-13-4-3-9-24-13/h5-8,13-14,20H,2-4,9-10H2,1H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyDBRCGOITNBIEKS-ZIAGYGMSSA-N
MW411.71 g/mol
LogP4.10
Rot. Bonds7

About [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate

[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate (PubChem CID 2306988) has the molecular formula C16H21Cl3N2O4 and a molecular weight of 411.71 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate
PubChem CID2306988
Molecular FormulaC16H21Cl3N2O4
Molecular Weight411.71 g/mol
Exact Mass410.06
IUPAC Name[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate
SMILESCCOc1ccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H21Cl3N2O4/c1-2-23-12-7-5-11(6-8-12)20-14(16(17,18)19)21-15(22)25-10-13-4-3-9-24-13/h5-8,13-14,20H,2-4,9-10H2,1H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyDBRCGOITNBIEKS-ZIAGYGMSSA-N
XLogP4.10
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.71
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
CID 2306999
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
CID 34064065
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate
CID 34064069
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate
CID 2306994
ethyl 2-[[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methoxycarbonylamino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2307005
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
1-(4-ethoxyphenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798299
2-(4-ethoxyphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60997144
4-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]pentanamide
CID 120559985
N-[4-(4-ethoxyphenoxy)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55719612
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate (CID 2306988) is [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate is CCOc1ccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate?
The InChIKey is DBRCGOITNBIEKS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21Cl3N2O4/c1-2-23-12-7-5-11(6-8-12)20-14(16(17,18)19)21-15(22)25-10-13-4-3-9-24-13/h5-8,13-14,20H,2-4,9-10H2,1H3,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate?
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate has a molecular weight of 411.71 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate is sourced from PubChem (CID 2306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).