(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid

C8H13NO4S — CID 18653264

IUPAC(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid
SMILESCCOC(=O)N[C@H]1CSC[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO4S/c1-2-13-8(12)9-6-4-14-3-5(6)7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
InChIKeyHJSIZIIEKUDZOA-WDSKDSINSA-N
MW219.26 g/mol
LogP0.55
Rot. Bonds3

About (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid

(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid (PubChem CID 18653264) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid
PubChem CID18653264
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid
SMILESCCOC(=O)N[C@H]1CSC[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO4S/c1-2-13-8(12)9-6-4-14-3-5(6)7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
InChIKeyHJSIZIIEKUDZOA-WDSKDSINSA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(4-methylthiolan-3-yl)carbamate
CID 130684389
ethyl N-(thian-4-yl)carbamate
CID 115599837
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
ethyl N-(2-aminocyclopentyl)carbamate
CID 63251751
ethyl N-(4-oxocyclohexyl)carbamate
CID 12546192
ethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130751480
ethyl N-(2-methyloxan-4-yl)carbamate
CID 103889471
ethyl N-(1,3-dioxan-5-yl)carbamate
CID 67075992
ethyl N-(2,2-dimethylthietan-3-yl)carbamate
CID 130725515
ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701654
ethyl N-[(3R,4R)-1,1-dioxo-4-(propanoylamino)thiolan-3-yl]carbamate
CID 100825852

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid (CID 18653264) is (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid is CCOC(=O)N[C@H]1CSC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid?
The InChIKey is HJSIZIIEKUDZOA-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-2-13-8(12)9-6-4-14-3-5(6)7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1.
What are the key properties of (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid?
(3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(ethoxycarbonylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 18653264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).