tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate

C15H25N3O3S — CID 103904519

IUPACtert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)c1nccs1
InChIInChI=1S/C15H25N3O3S/c1-10(13-16-6-7-22-13)17-11-8-18(9-12(11)20-5)14(19)21-15(2,3)4/h6-7,10-12,17H,8-9H2,1-5H3/t10?,11?,12-/m0/s1
InChIKeyPRKLNYIFGARGLH-MCIGGMRASA-N
MW327.45 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 103904519) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID103904519
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Nametert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)c1nccs1
InChIInChI=1S/C15H25N3O3S/c1-10(13-16-6-7-22-13)17-11-8-18(9-12(11)20-5)14(19)21-15(2,3)4/h6-7,10-12,17H,8-9H2,1-5H3/t10?,11?,12-/m0/s1
InChIKeyPRKLNYIFGARGLH-MCIGGMRASA-N
XLogP2.43
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633325
tert-butyl (3S)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563343
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563340
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl N-[(1R,2R)-2-[1-(1,3-thiazol-2-yl)ethylamino]cyclohexyl]carbamate
CID 75441287
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl (2R)-2-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 86331293
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate (CID 103904519) is tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)c1nccs1.
What is the InChIKey of tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is PRKLNYIFGARGLH-MCIGGMRASA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-10(13-16-6-7-22-13)17-11-8-18(9-12(11)20-5)14(19)21-15(2,3)4/h6-7,10-12,17H,8-9H2,1-5H3/t10?,11?,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103904519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).