tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate

C15H23BrN2O3S — CID 103845426

IUPACtert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1csc(Br)c1
InChIInChI=1S/C15H23BrN2O3S/c1-15(2,3)21-14(19)18-7-11(12(8-18)20-4)17-6-10-5-13(16)22-9-10/h5,9,11-12,17H,6-8H2,1-4H3/t11?,12-/m0/s1
InChIKeyLHGHGNJOZYHNIQ-KIYNQFGBSA-N
MW391.33 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 103845426) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID103845426
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Nametert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1csc(Br)c1
InChIInChI=1S/C15H23BrN2O3S/c1-15(2,3)21-14(19)18-7-11(12(8-18)20-4)17-6-10-5-13(16)22-9-10/h5,9,11-12,17H,6-8H2,1-4H3/t11?,12-/m0/s1
InChIKeyLHGHGNJOZYHNIQ-KIYNQFGBSA-N
XLogP3.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-3-[(4-cyanothiophen-2-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 103845450
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CID 107094817
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-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 113334966
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 107244852
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate (CID 103845426) is tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1csc(Br)c1.
What is the InChIKey of tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is LHGHGNJOZYHNIQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-15(2,3)21-14(19)18-7-11(12(8-18)20-4)17-6-10-5-13(16)22-9-10/h5,9,11-12,17H,6-8H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 391.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 103845426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).