tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid

C12H19NO3S — CID 69299006

IUPACtert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CO)Cc1ccsc1
InChIInChI=1S/C12H19NO3S/c1-12(2,3)13(11(15)16)10(7-14)6-9-4-5-17-8-9/h4-5,8,10,14H,6-7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyKEZVRSYDZIAEMI-SNVBAGLBSA-N
MW257.35 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid

tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid (PubChem CID 69299006) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid
PubChem CID69299006
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nametert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CO)Cc1ccsc1
InChIInChI=1S/C12H19NO3S/c1-12(2,3)13(11(15)16)10(7-14)6-9-4-5-17-8-9/h4-5,8,10,14H,6-7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyKEZVRSYDZIAEMI-SNVBAGLBSA-N
XLogP2.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Hydroxymethyl)-2-propyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830238
1-[2-(Hydroxymethyl)-2-methyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830253
2,2-Dimethyl-4-(2-thiophen-3-ylethyl)-1,3-oxazolidine-3-carboxylic acid
CID 17957909
N-(1-hydroxy-3-thiophen-3-ylpropan-2-yl)acetamide
CID 22747828
tert-butyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate
CID 59361266
Benzyl-(1-hydroxy-3-thiophen-2-ylpropan-2-yl)carbamic acid
CID 66720257
Tert-butyl(2-thiophen-3-ylethyl)carbamic acid
CID 66864343
2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate
CID 68854928
[(2R,3S)-3-hydroxy-1-thiophen-3-ylheptan-2-yl]carbamic acid
CID 69078580
tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid
CID 69361625
tert-butyl-[(2S,3S)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid
CID 69361627
N-[(1R)-2-hydroxy-1-(3-thienylmethyl)ethyl]acetamide
CID 69698694

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid (CID 69299006) is tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CO)Cc1ccsc1.
What is the InChIKey of tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid?
The InChIKey is KEZVRSYDZIAEMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2,3)13(11(15)16)10(7-14)6-9-4-5-17-8-9/h4-5,8,10,14H,6-7H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid has a molecular weight of 257.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 69299006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).