tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate

C19H27N3O3 — CID 113334966

IUPACtert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1cccc2[nH]ccc12
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-11-16(17(12-22)24-4)21-10-13-6-5-7-15-14(13)8-9-20-15/h5-9,16-17,20-21H,10-12H2,1-4H3/t16?,17-/m0/s1
InChIKeyRGHULOPIACHYJI-DJNXLDHESA-N
MW345.44 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 113334966) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
PubChem CID113334966
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1cccc2[nH]ccc12
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-11-16(17(12-22)24-4)21-10-13-6-5-7-15-14(13)8-9-20-15/h5-9,16-17,20-21H,10-12H2,1-4H3/t16?,17-/m0/s1
InChIKeyRGHULOPIACHYJI-DJNXLDHESA-N
XLogP2.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl (4S)-3-[(5-bromothiophen-3-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 103845426
tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153407037
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 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
cyclopropyl-[(3R,4R)-3-ethyl-4-(1H-indol-4-ylmethylamino)piperidin-1-yl]methanone
CID 97097541
N-(1H-indol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 62999891
tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
CID 107241823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate (CID 113334966) is tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1cccc2[nH]ccc12.
What is the InChIKey of tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is RGHULOPIACHYJI-DJNXLDHESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-11-16(17(12-22)24-4)21-10-13-6-5-7-15-14(13)8-9-20-15/h5-9,16-17,20-21H,10-12H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 113334966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).