tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate

C18H31N3O7 — CID 166975590

IUPACtert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CO)OC[C@H](N2CCNC2=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H31N3O7/c1-16(2,3)28-15(24)20-9-18(10-22)13-12(26-17(4,5)27-13)11(8-25-18)21-7-6-19-14(21)23/h11-13,22H,6-10H2,1-5H3,(H,19,23)(H,20,24)/t11-,12+,13+,18?/m0/s1
InChIKeyROIGQBCNXMSNPA-ZEWPLCRBSA-N
MW401.46 g/mol
LogP0.19
Rot. Bonds4

About tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate

tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate (PubChem CID 166975590) has the molecular formula C18H31N3O7 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
PubChem CID166975590
Molecular FormulaC18H31N3O7
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Nametert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CO)OC[C@H](N2CCNC2=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H31N3O7/c1-16(2,3)28-15(24)20-9-18(10-22)13-12(26-17(4,5)27-13)11(8-25-18)21-7-6-19-14(21)23/h11-13,22H,6-10H2,1-5H3,(H,19,23)(H,20,24)/t11-,12+,13+,18?/m0/s1
InChIKeyROIGQBCNXMSNPA-ZEWPLCRBSA-N
XLogP0.19
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate (CID 166975590) is tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(CO)OC[C@H](N2CCNC2=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The InChIKey is ROIGQBCNXMSNPA-ZEWPLCRBSA-N. The full InChI is InChI=1S/C18H31N3O7/c1-16(2,3)28-15(24)20-9-18(10-22)13-12(26-17(4,5)27-13)11(8-25-18)21-7-6-19-14(21)23/h11-13,22H,6-10H2,1-5H3,(H,19,23)(H,20,24)/t11-,12+,13+,18?/m0/s1.
What are the key properties of tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate has a molecular weight of 401.46 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3aR,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-7-(2-oxoimidazolidin-1-yl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is sourced from PubChem (CID 166975590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).