tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate

C20H29ClN2O5S — CID 137373257

IUPACtert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H29ClN2O5S/c1-5-27-18(25)14(22-17(24)15-6-7-16(21)29-15)12-13-8-10-23(11-9-13)19(26)28-20(2,3)4/h6-7,13-14H,5,8-12H2,1-4H3,(H,22,24)
InChIKeyCLJHRAORBZXCAW-UHFFFAOYSA-N
MW444.98 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 137373257) has the molecular formula C20H29ClN2O5S and a molecular weight of 444.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
PubChem CID137373257
Molecular FormulaC20H29ClN2O5S
Molecular Weight444.98 g/mol
Exact Mass444.15
IUPAC Nametert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H29ClN2O5S/c1-5-27-18(25)14(22-17(24)15-6-7-16(21)29-15)12-13-8-10-23(11-9-13)19(26)28-20(2,3)4/h6-7,13-14H,5,8-12H2,1-4H3,(H,22,24)
InChIKeyCLJHRAORBZXCAW-UHFFFAOYSA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
CID 137373033
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 142509398
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
phenyl 4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372890
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006
magnesium;tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2-[[(S)-tert-butylsulfinyl]amino]propyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(S)-tert-butylsulfinyl]iminoethyl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate;carbanide;5-chlorothiophene-2-carboxylic acid;methane;methanol;chloride;hydrochloride
CID 161080008
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate (CID 137373257) is tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is CLJHRAORBZXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5S/c1-5-27-18(25)14(22-17(24)15-6-7-16(21)29-15)12-13-8-10-23(11-9-13)19(26)28-20(2,3)4/h6-7,13-14H,5,8-12H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 444.98 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).