tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate

C31H45N5O4 — CID 25208112

IUPACtert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC2CN(C(=O)OC(C)(C)C)CC2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C31H45N5O4/c1-30(2,3)39-28(37)34-27-14-10-13-24(33-27)17-23-19-36(29(38)40-31(4,5)6)21-26(23)32-25-15-16-35(20-25)18-22-11-8-7-9-12-22/h7-14,23,25-26,32H,15-21H2,1-6H3,(H,33,34,37)/t23?,25-,26?/m0/s1
InChIKeyCLOFFEZRNUTMFQ-DHWVBAGJSA-N
MW551.73 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 25208112) has the molecular formula C31H45N5O4 and a molecular weight of 551.73 g/mol. Its IUPAC name is tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID25208112
Molecular FormulaC31H45N5O4
Molecular Weight551.73 g/mol
Exact Mass551.35
IUPAC Nametert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC2CN(C(=O)OC(C)(C)C)CC2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C31H45N5O4/c1-30(2,3)39-28(37)34-27-14-10-13-24(33-27)17-23-19-36(29(38)40-31(4,5)6)21-26(23)32-25-15-16-35(20-25)18-22-11-8-7-9-12-22/h7-14,23,25-26,32H,15-21H2,1-6H3,(H,33,34,37)/t23?,25-,26?/m0/s1
InChIKeyCLOFFEZRNUTMFQ-DHWVBAGJSA-N
XLogP5.07
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate
CID 25208110
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
6-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 25209849
6-[[4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 25209851
6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 52946780
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 154432321
tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate (CID 25208112) is tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1cccc(CC2CN(C(=O)OC(C)(C)C)CC2N[C@H]2CCN(Cc3ccccc3)C2)n1.
What is the InChIKey of tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CLOFFEZRNUTMFQ-DHWVBAGJSA-N. The full InChI is InChI=1S/C31H45N5O4/c1-30(2,3)39-28(37)34-27-14-10-13-24(33-27)17-23-19-36(29(38)40-31(4,5)6)21-26(23)32-25-15-16-35(20-25)18-22-11-8-7-9-12-22/h7-14,23,25-26,32H,15-21H2,1-6H3,(H,33,34,37)/t23?,25-,26?/m0/s1.
What are the key properties of tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 551.73 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25208112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).