tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate

C23H34N2O4 — CID 99783017

IUPACtert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C(=O)N2CC[C@@H](Cc3ccccc3)C2)CCOCC1
InChIInChI=1S/C23H34N2O4/c1-22(2,3)29-21(27)24-17-23(10-13-28-14-11-23)20(26)25-12-9-19(16-25)15-18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyQOJPILGHFBVZGQ-IBGZPJMESA-N
MW402.54 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate

tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate (PubChem CID 99783017) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
PubChem CID99783017
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(C(=O)N2CC[C@@H](Cc3ccccc3)C2)CCOCC1
InChIInChI=1S/C23H34N2O4/c1-22(2,3)29-21(27)24-17-23(10-13-28-14-11-23)20(26)25-12-9-19(16-25)15-18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyQOJPILGHFBVZGQ-IBGZPJMESA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate with MolForge

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Related Compounds

4-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]piperidine-1-carboxamide
CID 136577461
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
(3-benzylpyrrolidin-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120622597
tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111978652
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
CID 69100254
tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate
CID 69099965
acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide
CID 171712512
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8994150
4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 67231994
(3S)-3-benzyl-N-[(2R)-2-methyl-3-morpholin-4-ylpropyl]pyrrolidine-1-carboxamide
CID 95945322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate (CID 99783017) is tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(C(=O)N2CC[C@@H](Cc3ccccc3)C2)CCOCC1.
What is the InChIKey of tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
The InChIKey is QOJPILGHFBVZGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N2O4/c1-22(2,3)29-21(27)24-17-23(10-13-28-14-11-23)20(26)25-12-9-19(16-25)15-18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate?
tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate is sourced from PubChem (CID 99783017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).