benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate

C22H31FN2O6 — CID 69172033

IUPACbenzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC1(OC)COC2C(F)CN(C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)C21
InChIInChI=1S/C22H31FN2O6/c1-14(2)10-17(24-21(27)30-12-15-8-6-5-7-9-15)20(26)25-11-16(23)18-19(25)22(28-3,29-4)13-31-18/h5-9,14,16-19H,10-13H2,1-4H3,(H,24,27)/t16?,17-,18?,19?/m0/s1
InChIKeyXVJQTGNGPLUWPP-JRVPFXOQSA-N
MW438.50 g/mol
LogP2.26
Rot. Bonds8

About benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 69172033) has the molecular formula C22H31FN2O6 and a molecular weight of 438.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID69172033
Molecular FormulaC22H31FN2O6
Molecular Weight438.50 g/mol
Exact Mass438.22
IUPAC Namebenzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC1(OC)COC2C(F)CN(C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)C21
InChIInChI=1S/C22H31FN2O6/c1-14(2)10-17(24-21(27)30-12-15-8-6-5-7-9-15)20(26)25-11-16(23)18-19(25)22(28-3,29-4)13-31-18/h5-9,14,16-19H,10-13H2,1-4H3,(H,24,27)/t16?,17-,18?,19?/m0/s1
InChIKeyXVJQTGNGPLUWPP-JRVPFXOQSA-N
XLogP2.26
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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CID 71459588
Benzyl 2-{[(2,2-dimethoxyethyl)amino]carbonyl}pyrrolidine-1-carboxylate
CID 5122552
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CID 19867937
methyl N-[(benzyloxy)carbonyl]glycylprolylprolinate
CID 3245748
benzyl N-[1-[[1,2-dioxo-1-(oxolan-2-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353782
Cbz-Ala-Gly-Pro-OMe
CID 155545723
Benzyl 1-(tert-butoxycarbonyl)prolylalaninate
CID 333844
{2-Benzyloxy-1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl}-carbamic acid tert-butyl ester
CID 648722
{1-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid benzyl ester
CID 655785
[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
CID 46888140
benzyl N-[(5S)-6-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 76313929

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate (CID 69172033) is benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate is COC1(OC)COC2C(F)CN(C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)C21.
What is the InChIKey of benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XVJQTGNGPLUWPP-JRVPFXOQSA-N. The full InChI is InChI=1S/C22H31FN2O6/c1-14(2)10-17(24-21(27)30-12-15-8-6-5-7-9-15)20(26)25-11-16(23)18-19(25)22(28-3,29-4)13-31-18/h5-9,14,16-19H,10-13H2,1-4H3,(H,24,27)/t16?,17-,18?,19?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 69172033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).