tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate

C22H35N3O4 — CID 100654368

IUPACtert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)CC[C@H](C)NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C22H35N3O4/c1-16(24-21(27)29-22(2,3)4)9-10-20(26)23-14-17-11-12-25(15-17)18-7-6-8-19(13-18)28-5/h6-8,13,16-17H,9-12,14-15H2,1-5H3,(H,23,26)(H,24,27)/t16-,17-/m0/s1
InChIKeyZKVBTWMROJYJAR-IRXDYDNUSA-N
MW405.54 g/mol
LogP3.33
Rot. Bonds8

About tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate (PubChem CID 100654368) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate
PubChem CID100654368
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)CC[C@H](C)NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C22H35N3O4/c1-16(24-21(27)29-22(2,3)4)9-10-20(26)23-14-17-11-12-25(15-17)18-7-6-8-19(13-18)28-5/h6-8,13,16-17H,9-12,14-15H2,1-5H3,(H,23,26)(H,24,27)/t16-,17-/m0/s1
InChIKeyZKVBTWMROJYJAR-IRXDYDNUSA-N
XLogP3.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
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CID 119871037
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
2-[(1S)-cyclopent-2-en-1-yl]-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 95310394
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 119871027
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 95315493
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate (CID 100654368) is tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate is COc1cccc(N2CC[C@@H](CNC(=O)CC[C@H](C)NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate?
The InChIKey is ZKVBTWMROJYJAR-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-16(24-21(27)29-22(2,3)4)9-10-20(26)23-14-17-11-12-25(15-17)18-7-6-8-19(13-18)28-5/h6-8,13,16-17H,9-12,14-15H2,1-5H3,(H,23,26)(H,24,27)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 100654368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).