ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate

C14H23N3O2S — CID 125448098

IUPACethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate
SMILESCCCc1nc(CN[C@H]2CCN(C(=O)OCC)C2)cs1
InChIInChI=1S/C14H23N3O2S/c1-3-5-13-16-12(10-20-13)8-15-11-6-7-17(9-11)14(18)19-4-2/h10-11,15H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyYNGZOPWKMWEKTN-NSHDSACASA-N
MW297.42 g/mol
LogP2.42
Rot. Bonds6

About ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 125448098) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate
PubChem CID125448098
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nameethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate
SMILESCCCc1nc(CN[C@H]2CCN(C(=O)OCC)C2)cs1
InChIInChI=1S/C14H23N3O2S/c1-3-5-13-16-12(10-20-13)8-15-11-6-7-17(9-11)14(18)19-4-2/h10-11,15H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyYNGZOPWKMWEKTN-NSHDSACASA-N
XLogP2.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate (CID 125448098) is ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate is CCCc1nc(CN[C@H]2CCN(C(=O)OCC)C2)cs1.
What is the InChIKey of ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is YNGZOPWKMWEKTN-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-5-13-16-12(10-20-13)8-15-11-6-7-17(9-11)14(18)19-4-2/h10-11,15H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-propyl-1,3-thiazol-4-yl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 125448098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).