tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate

C24H41N3O2 — CID 68618327

IUPACtert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)NC[C@H]1CN(Cc2ccccc2)C[C@H]1CN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H41N3O2/c1-18(2)25-13-21-15-26(14-20-11-9-8-10-12-20)16-22(21)17-27(19(3)4)23(28)29-24(5,6)7/h8-12,18-19,21-22,25H,13-17H2,1-7H3/t21-,22-/m0/s1
InChIKeyGWYNXUDQVMWLEZ-VXKWHMMOSA-N
MW403.61 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 68618327) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID68618327
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Nametert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)NC[C@H]1CN(Cc2ccccc2)C[C@H]1CN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H41N3O2/c1-18(2)25-13-21-15-26(14-20-11-9-8-10-12-20)16-22(21)17-27(19(3)4)23(28)29-24(5,6)7/h8-12,18-19,21-22,25H,13-17H2,1-7H3/t21-,22-/m0/s1
InChIKeyGWYNXUDQVMWLEZ-VXKWHMMOSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
methyl 4-[[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]methyl]benzoate
CID 68913897
tert-butyl N-[1-(1-benzyl-4-methylpyrrolidin-3-yl)ethyl]carbamate
CID 69076839
tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 69074919
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
CID 140627422
tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69001141
2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate
CID 126574162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 68618327) is tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)NC[C@H]1CN(Cc2ccccc2)C[C@H]1CN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is GWYNXUDQVMWLEZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-18(2)25-13-21-15-26(14-20-11-9-8-10-12-20)16-22(21)17-27(19(3)4)23(28)29-24(5,6)7/h8-12,18-19,21-22,25H,13-17H2,1-7H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 403.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4S)-1-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 68618327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).