tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate

C27H35BrN2O5 — CID 46193678

IUPACtert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1Br)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNCc1ccccc1
InChIInChI=1S/C27H35BrN2O5/c1-26(2,3)35-25(31)30(17-19-13-9-10-14-20(19)28)22-21(16-29-15-18-11-7-6-8-12-18)32-24-23(22)33-27(4,5)34-24/h6-14,21-24,29H,15-17H2,1-5H3/t21-,22+,23-,24-/m1/s1
InChIKeyAOTIOIMCQLOORN-UEQSERJNSA-N
MW547.49 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate

tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate (PubChem CID 46193678) has the molecular formula C27H35BrN2O5 and a molecular weight of 547.49 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
PubChem CID46193678
Molecular FormulaC27H35BrN2O5
Molecular Weight547.49 g/mol
Exact Mass546.17
IUPAC Nametert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1Br)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNCc1ccccc1
InChIInChI=1S/C27H35BrN2O5/c1-26(2,3)35-25(31)30(17-19-13-9-10-14-20(19)28)22-21(16-29-15-18-11-7-6-8-12-18)32-24-23(22)33-27(4,5)34-24/h6-14,21-24,29H,15-17H2,1-5H3/t21-,22+,23-,24-/m1/s1
InChIKeyAOTIOIMCQLOORN-UEQSERJNSA-N
XLogP5.22
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate (CID 46193678) is tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1Br)[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
The InChIKey is AOTIOIMCQLOORN-UEQSERJNSA-N. The full InChI is InChI=1S/C27H35BrN2O5/c1-26(2,3)35-25(31)30(17-19-13-9-10-14-20(19)28)22-21(16-29-15-18-11-7-6-8-12-18)32-24-23(22)33-27(4,5)34-24/h6-14,21-24,29H,15-17H2,1-5H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate?
tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate has a molecular weight of 547.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-[(2-bromophenyl)methyl]carbamate is sourced from PubChem (CID 46193678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).