tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate

C15H24ClNO2S — CID 151106877

IUPACtert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@H](C)c1ccc(Cl)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24ClNO2S/c1-10(2)17(14(18)19-15(4,5)6)9-11(3)12-7-8-13(16)20-12/h7-8,10-11H,9H2,1-6H3/t11-/m0/s1
InChIKeyMPHFOIWIELKTSK-NSHDSACASA-N
MW317.88 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate (PubChem CID 151106877) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate
PubChem CID151106877
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@H](C)c1ccc(Cl)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24ClNO2S/c1-10(2)17(14(18)19-15(4,5)6)9-11(3)12-7-8-13(16)20-12/h7-8,10-11H,9H2,1-6H3/t11-/m0/s1
InChIKeyMPHFOIWIELKTSK-NSHDSACASA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate (CID 151106877) is tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate is CC(C)N(C[C@H](C)c1ccc(Cl)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate?
The InChIKey is MPHFOIWIELKTSK-NSHDSACASA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-10(2)17(14(18)19-15(4,5)6)9-11(3)12-7-8-13(16)20-12/h7-8,10-11H,9H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate has a molecular weight of 317.88 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(5-chlorothiophen-2-yl)propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 151106877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).