tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate

C17H23ClN4O5S — CID 143305495

IUPACtert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C=O)CCC1NC(=O)C(=O)Nc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O5S/c1-17(2,3)27-16(26)20-11-8-22(9-23)7-6-10(11)19-14(24)15(25)21-13-5-4-12(18)28-13/h4-5,9-11H,6-8H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t10?,11-/m1/s1
InChIKeyMUEZXFHGYPBGNB-RRKGBCIJSA-N
MW430.91 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate

tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate (PubChem CID 143305495) has the molecular formula C17H23ClN4O5S and a molecular weight of 430.91 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate
PubChem CID143305495
Molecular FormulaC17H23ClN4O5S
Molecular Weight430.91 g/mol
Exact Mass430.11
IUPAC Nametert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C=O)CCC1NC(=O)C(=O)Nc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O5S/c1-17(2,3)27-16(26)20-11-8-22(9-23)7-6-10(11)19-14(24)15(25)21-13-5-4-12(18)28-13/h4-5,9-11H,6-8H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t10?,11-/m1/s1
InChIKeyMUEZXFHGYPBGNB-RRKGBCIJSA-N
XLogP1.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate (CID 143305495) is tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(C=O)CCC1NC(=O)C(=O)Nc1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
The InChIKey is MUEZXFHGYPBGNB-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H23ClN4O5S/c1-17(2,3)27-16(26)20-11-8-22(9-23)7-6-10(11)19-14(24)15(25)21-13-5-4-12(18)28-13/h4-5,9-11H,6-8H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t10?,11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate has a molecular weight of 430.91 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4-[[2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate is sourced from PubChem (CID 143305495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).