tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate

C21H40N4O4 — CID 97341104

IUPACtert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C1
InChIInChI=1S/C21H40N4O4/c1-16(23-19(27)29-20(2,3)4)17-7-8-24(13-17)14-18(26)22-15-21(5,6)25-9-11-28-12-10-25/h16-17H,7-15H2,1-6H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1
InChIKeyGJHZBCUSNSGMMW-IRXDYDNUSA-N
MW412.58 g/mol
LogP1.45
Rot. Bonds7

About tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 97341104) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate
PubChem CID97341104
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nametert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C1
InChIInChI=1S/C21H40N4O4/c1-16(23-19(27)29-20(2,3)4)17-7-8-24(13-17)14-18(26)22-15-21(5,6)25-9-11-28-12-10-25/h16-17H,7-15H2,1-6H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1
InChIKeyGJHZBCUSNSGMMW-IRXDYDNUSA-N
XLogP1.45
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-2-morpholin-4-ylpropyl)-2-piperazin-1-ylacetamide
CID 61250159
tert-butyl N-[(1S)-1-[(3R)-1-[[(2S)-oxan-2-yl]methyl]piperidin-3-yl]ethyl]carbamate
CID 97224551
N-(2-methyl-2-morpholin-4-ylpropyl)-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]acetamide
CID 128960508
tert-butyl N-[3-[(2-methyl-2-morpholin-4-ylpropyl)amino]propyl]carbamate
CID 103821631
2-(ethylamino)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 60685788
3-[(2-methyl-2-morpholin-4-ylpropyl)amino]-3-oxopropanoic acid
CID 55049600
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909
tert-butyl (2S)-2-[[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 99780636
(2R)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 78973489
2-(4-benzylpiperazin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 46491153
tert-butyl N-[1-[1-(1-propylpiperidin-3-yl)ethylamino]propan-2-yl]carbamate
CID 107247379
N-(2-methyl-2-morpholin-4-ylpropyl)-3-piperidin-3-ylbutanamide
CID 119830210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate (CID 97341104) is tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is GJHZBCUSNSGMMW-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-16(23-19(27)29-20(2,3)4)17-7-8-24(13-17)14-18(26)22-15-21(5,6)25-9-11-28-12-10-25/h16-17H,7-15H2,1-6H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(3S)-1-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 97341104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).