tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate

C16H23N3O3S — CID 103845450

IUPACtert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1cc(C#N)cs1
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)22-15(20)19-8-13(14(9-19)21-4)18-7-12-5-11(6-17)10-23-12/h5,10,13-14,18H,7-9H2,1-4H3/t13?,14-/m0/s1
InChIKeyPVABFXYZHBYYOC-KZUDCZAMSA-N
MW337.45 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 103845450) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID103845450
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Nametert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1cc(C#N)cs1
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)22-15(20)19-8-13(14(9-19)21-4)18-7-12-5-11(6-17)10-23-12/h5,10,13-14,18H,7-9H2,1-4H3/t13?,14-/m0/s1
InChIKeyPVABFXYZHBYYOC-KZUDCZAMSA-N
XLogP2.34
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-[(4-cyanothiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238392
tert-butyl 3-[(4-cyanothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103724196
tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 103845426
tert-butyl (4S)-3-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151
tert-butyl (3S)-3-methoxy-4-(1H-pyrazol-5-ylmethylamino)pyrrolidine-1-carboxylate
CID 103845395
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 107244852
tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 107094817
tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 113334966
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate (CID 103845450) is tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1cc(C#N)cs1.
What is the InChIKey of tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is PVABFXYZHBYYOC-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-16(2,3)22-15(20)19-8-13(14(9-19)21-4)18-7-12-5-11(6-17)10-23-12/h5,10,13-14,18H,7-9H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 103845450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).