tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate

C16H24N2O3 — CID 124670975

IUPACtert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccccc1[C@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-12(17)14(18)11-7-5-6-8-13(11)20-4/h5-8,12,14H,9-10,17H2,1-4H3/t12-,14-/m0/s1
InChIKeyMSUMOBRDVBQXGD-JSGCOSHPSA-N
MW292.38 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 124670975) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID124670975
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccccc1[C@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-12(17)14(18)11-7-5-6-8-13(11)20-4/h5-8,12,14H,9-10,17H2,1-4H3/t12-,14-/m0/s1
InChIKeyMSUMOBRDVBQXGD-JSGCOSHPSA-N
XLogP2.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
tert-butyl 2-amino-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 174446058
1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 122152309
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 159535411
1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 95735548
tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82308615

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate (CID 124670975) is tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate is COc1ccccc1[C@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is MSUMOBRDVBQXGD-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-12(17)14(18)11-7-5-6-8-13(11)20-4/h5-8,12,14H,9-10,17H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124670975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).