tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate

C12H18N2O3S — CID 165464646

IUPACtert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)sn1
InChIInChI=1S/C12H18N2O3S/c1-7-6-9(18-14-7)10(15)8(2)13-11(16)17-12(3,4)5/h6,8H,1-5H3,(H,13,16)/t8-/m0/s1
InChIKeyDEENIMSCGFIKAE-QMMMGPOBSA-N
MW270.35 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 165464646) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID165464646
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)sn1
InChIInChI=1S/C12H18N2O3S/c1-7-6-9(18-14-7)10(15)8(2)13-11(16)17-12(3,4)5/h6,8H,1-5H3,(H,13,16)/t8-/m0/s1
InChIKeyDEENIMSCGFIKAE-QMMMGPOBSA-N
XLogP2.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 165464646) is tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate is Cc1cc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)sn1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DEENIMSCGFIKAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-6-9(18-14-7)10(15)8(2)13-11(16)17-12(3,4)5/h6,8H,1-5H3,(H,13,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 270.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165464646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).