[(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid

C22H30F2N2O4 — CID 118340958

IUPAC[(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2CC3COCC3C2)CO[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H30F2N2O4/c1-22(2,3)26(21(27)28)19-7-16(25-8-13-10-29-11-14(13)9-25)12-30-20(19)17-6-15(23)4-5-18(17)24/h4-6,13-14,16,19-20H,7-12H2,1-3H3,(H,27,28)/t13?,14?,16-,19+,20+/m1/s1
InChIKeyBKCPAFNQXWMSML-NMZGEHENSA-N
MW424.49 g/mol
LogP3.52
Rot. Bonds3

About [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid

[(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid (PubChem CID 118340958) has the molecular formula C22H30F2N2O4 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid
PubChem CID118340958
Molecular FormulaC22H30F2N2O4
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name[(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2CC3COCC3C2)CO[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H30F2N2O4/c1-22(2,3)26(21(27)28)19-7-16(25-8-13-10-29-11-14(13)9-25)12-30-20(19)17-6-15(23)4-5-18(17)24/h4-6,13-14,16,19-20H,7-12H2,1-3H3,(H,27,28)/t13?,14?,16-,19+,20+/m1/s1
InChIKeyBKCPAFNQXWMSML-NMZGEHENSA-N
XLogP3.52
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

[(2R,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid
CID 118340957
tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methylsulfonyl-4,5,10-triazatricyclo[6.3.0.02,6]undeca-2(6),3-dien-10-yl)oxan-3-yl]carbamic acid
CID 150149515
tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid
CID 174788990
tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[2-(oxan-4-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-yl]carbamic acid
CID 174771400
tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid
CID 174789095
tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid
CID 174789132
tert-butyl-[2-(2,5-difluorophenyl)-5-methylideneoxan-3-yl]carbamic acid
CID 66810273
methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90127796
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
CID 118340970
N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
CID 90127932

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid (CID 118340958) is [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2CC3COCC3C2)CO[C@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid?
The InChIKey is BKCPAFNQXWMSML-NMZGEHENSA-N. The full InChI is InChI=1S/C22H30F2N2O4/c1-22(2,3)26(21(27)28)19-7-16(25-8-13-10-29-11-14(13)9-25)12-30-20(19)17-6-15(23)4-5-18(17)24/h4-6,13-14,16,19-20H,7-12H2,1-3H3,(H,27,28)/t13?,14?,16-,19+,20+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid?
[(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid has a molecular weight of 424.49 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(2,5-difluorophenyl)oxan-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118340958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).